FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2025-07-23

All entries: 44592

Number of unique PDB entries: 7794

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FMODB ID: QK77Y

Calculation Name: 3VYC-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 3VYC

Chain ID: A

ChEMBL ID:

UniProt ID: P30822

Base Structure: X-ray

Registration Date: 2025-07-11

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptAll
Protonation MOE:Protonate 3D
Complement MOE:Structure Preparation
Water No
Procedure Auto-FMO protocol ver. 2.20220422
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 1905
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -28279061.50895
FMO2-HF: Nuclear repulsion 27883445.381878
FMO2-HF: Total energy -395616.127072
FMO2-MP2: Total energy -396763.728238


3D Structure
Snapshot
 
Ligand structure

ligand structure
Ligand Interaction
ligand interaction
Ligand binding energy
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
N/AN/AN/AN/AN/AN/A


Interactive mode: IFIE and PIEDA for fragment #1(A:47:ALA)


Summations of interaction energy for fragment #1(A:47:ALA)
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
-5.117-4.2356.166-3.471-3.577-0.026
Interaction energy analysis for fragmet #1(A:47:ALA)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.140 / q_NPA : -0.004
Distance from base fragment(s) [Å]
Dist
Interaction energy by IFIE and PIEDA
[kcal/mol]
| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >
Fragment charge [e]
FCHARGE q_Mulliken
q_NPA q(I=>J)
Residue
Res #    RES   
Sort
Graph Options
X Axis Label
Y Axis Max Y Axis Min
Display   
frag_NumFragment number. ChainChain species. Res #Residue number. RES3-letter code of amino acid residue, ligand and solvent molecule. FCHARGEFormal charge [e]. q_MullikenFragment charge evaluated by Mulliken charge [e]. q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. DISTDistance from Ligand [Å]. TotalIFIE at MP2 level [kcal/mol]. ESElectro static interaction energy by PIEDA [kcal/mol]. EXExchange-repulsion energy by PIEDA [kcal/mol]. CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. DI(MP2)Dispersion energy by PIEDA [kcal/mol]. q(I=>J)Charge transfer value from I to J fragmens [e].
4A48TRP0-0.0340.1183.262-1.505-0.4120.101-0.594-0.5990.003
5A49GLN00.038-0.0983.180-1.2520.296-0.002-0.792-0.7550.000
6A49GLN0-0.0410.1082.039-2.548-4.4696.070-2.069-2.081-0.029
7A50LYS00.040-0.0865.2000.2730.380-0.002-0.006-0.0990.000
8A50LYS10.9131.0634.3810.7080.763-0.001-0.010-0.0430.000
9A51ALA00.136-0.0607.357-0.029-0.0290.0000.0000.0000.000
10A51ALA0-0.0990.0878.4560.0560.0560.0000.0000.0000.000
11A52ASP00.097-0.0849.412-0.029-0.0290.0000.0000.0000.000
12A52ASP-1-0.876-0.80612.126-0.042-0.0420.0000.0000.0000.000
13A53GLN00.106-0.09412.0890.0160.0160.0000.0000.0000.000
14A53GLN0-0.1260.06510.726-0.081-0.0810.0000.0000.0000.000
15A54ILE00.075-0.06712.2280.0470.0470.0000.0000.0000.000
16A54ILE0-0.0920.0839.533-0.029-0.0290.0000.0000.0000.000
17A55LEU0-0.040-0.16613.627-0.002-0.0020.0000.0000.0000.000
18A55LEU0-0.0700.12013.441-0.001-0.0010.0000.0000.0000.000
19A56GLN0-0.050-0.12116.1170.0160.0160.0000.0000.0000.000
20A56GLN00.0560.02816.9590.0090.0090.0000.0000.0000.000
21A64LYS00.1230.02515.374-0.031-0.0310.0000.0000.0000.000
22A64LYS10.8101.02016.3250.1920.1920.0000.0000.0000.000
23A65PHE00.080-0.08515.6110.0080.0080.0000.0000.0000.000
24A65PHE0-0.0590.09315.937-0.006-0.0060.0000.0000.0000.000
25A66ILE00.085-0.08712.8180.0740.0740.0000.0000.0000.000
26A66ILE0-0.0570.10310.798-0.004-0.0040.0000.0000.0000.000
27A67ALA00.077-0.10010.853-0.108-0.1080.0000.0000.0000.000
28A67ALA0-0.0520.09512.1340.0090.0090.0000.0000.0000.000
29A68LEU00.042-0.14010.999-0.030-0.0300.0000.0000.0000.000
30A68LEU0-0.0270.15514.676-0.007-0.0070.0000.0000.0000.000
31A69SER00.108-0.05412.2220.1100.1100.0000.0000.0000.000
32A69SER0-0.0420.05611.687-0.005-0.0050.0000.0000.0000.000
33A70ILE00.041-0.0927.8210.1260.1260.0000.0000.0000.000
34A70ILE0-0.0890.0865.820-0.103-0.1030.0000.0000.0000.000
35A71LEU00.006-0.1218.5000.3690.3690.0000.0000.0000.000
36A71LEU0-0.0380.1219.870-0.006-0.0060.0000.0000.0000.000
37A72ASP00.178-0.07310.4780.2370.2370.0000.0000.0000.000
38A72ASP-1-0.916-0.78713.3430.0600.0600.0000.0000.0000.000
39A73LYS00.030-0.0919.3980.0800.0800.0000.0000.0000.000
40A73LYS10.8741.0728.5120.0430.0430.0000.0000.0000.000
41A74LEU00.109-0.0998.4490.1870.1870.0000.0000.0000.000
42A74LEU0-0.0920.0925.9920.1940.1940.0000.0000.0000.000
43A75ILE00.018-0.1539.0930.1230.1230.0000.0000.0000.000
44A75ILE0-0.0650.14212.2290.0010.0010.0000.0000.0000.000
45A76THR00.026-0.10512.7980.0230.0230.0000.0000.0000.000
46A76THR0-0.0740.05113.412-0.008-0.0080.0000.0000.0000.000
47A77ARG00.050-0.06712.041-0.090-0.0900.0000.0000.0000.000
48A77ARG10.8671.05110.637-0.406-0.4060.0000.0000.0000.000
49A78LYS00.033-0.0959.283-0.086-0.0860.0000.0000.0000.000
50A78LYS10.8571.0366.646-1.924-1.9240.0000.0000.0000.000
51A79TRP00.176-0.05710.8050.1510.1510.0000.0000.0000.000
52A79TRP0-0.0670.11311.8270.0230.0230.0000.0000.0000.000
53A80LYS00.015-0.10112.4780.0400.0400.0000.0000.0000.000
54A80LYS10.8141.03516.180-0.375-0.3750.0000.0000.0000.000
55A81LEU00.085-0.09211.788-0.140-0.1400.0000.0000.0000.000
56A81LEU0-0.0690.07210.6010.0720.0720.0000.0000.0000.000
57A82LEU0-0.048-0.14310.8810.0430.0430.0000.0000.0000.000
58A82LEU0-0.0610.1237.6350.0390.0390.0000.0000.0000.000
59A83PRO00.051-0.07111.147-0.114-0.1140.0000.0000.0000.000
60A84ASN00.1520.03213.8750.0520.0520.0000.0000.0000.000
61A84ASN0-0.0770.06518.1160.0240.0240.0000.0000.0000.000
62A85ASP00.024-0.11715.007-0.022-0.0220.0000.0000.0000.000
63A85ASP-1-0.928-0.83514.0150.3880.3880.0000.0000.0000.000
64A86HIS00.122-0.05110.763-0.083-0.0830.0000.0000.0000.000
65A86HIS0-0.0900.06410.0380.0240.0240.0000.0000.0000.000
66A87ARG00.100-0.09312.1090.0020.0020.0000.0000.0000.000
67A87ARG10.6850.98813.057-0.522-0.5220.0000.0000.0000.000
68A88ILE00.099-0.08614.039-0.031-0.0310.0000.0000.0000.000
69A88ILE0-0.0780.10217.270-0.004-0.0040.0000.0000.0000.000
70A89GLY00.008-0.10614.005-0.041-0.0410.0000.0000.0000.000
71A90ILE00.0620.01512.286-0.083-0.0830.0000.0000.0000.000
72A90ILE0-0.1050.0599.1940.0290.0290.0000.0000.0000.000
73A91ARG00.101-0.08813.337-0.057-0.0570.0000.0000.0000.000
74A91ARG10.7611.00816.717-0.232-0.2320.0000.0000.0000.000
75A92ASN00.111-0.06616.741-0.034-0.0340.0000.0000.0000.000
76A92ASN0-0.1190.05918.4700.0220.0220.0000.0000.0000.000
77A93PHE00.072-0.06515.863-0.027-0.0270.0000.0000.0000.000
78A93PHE0-0.0760.08610.6510.0030.0030.0000.0000.0000.000
79A94VAL00.030-0.13316.373-0.045-0.0450.0000.0000.0000.000
80A94VAL0-0.0730.09914.770-0.002-0.0020.0000.0000.0000.000
81A95VAL00.103-0.08117.412-0.029-0.0290.0000.0000.0000.000
82A95VAL0-0.0540.12320.4780.0020.0020.0000.0000.0000.000
83A96GLY00.041-0.09620.387-0.015-0.0150.0000.0000.0000.000
84A97MET00.1790.06618.773-0.013-0.0130.0000.0000.0000.000
85A97MET0-0.1640.07217.323-0.001-0.0010.0000.0000.0000.000
86A98ILE00.055-0.13420.277-0.024-0.0240.0000.0000.0000.000
87A98ILE0-0.0620.11220.0910.0000.0000.0000.0000.0000.000
88A99ILE00.103-0.06922.458-0.011-0.0110.0000.0000.0000.000
89A99ILE0-0.0630.10424.6260.0010.0010.0000.0000.0000.000
90A100SER00.006-0.10923.8750.0000.0000.0000.0000.0000.000
91A100SER0-0.0890.05022.949-0.003-0.0030.0000.0000.0000.000
92A101MET00.046-0.09323.736-0.004-0.0040.0000.0000.0000.000
93A101MET0-0.1070.06421.687-0.008-0.0080.0000.0000.0000.000
94A102CYS00.083-0.12424.964-0.009-0.0090.0000.0000.0000.000
95A102CYS0-0.1480.11325.9370.0010.0010.0000.0000.0000.000
96A103GLN00.090-0.07628.0350.0030.0030.0000.0000.0000.000
97A103GLN0-0.1230.05927.6930.0040.0040.0000.0000.0000.000
98A104ASP00.109-0.07028.7870.0040.0040.0000.0000.0000.000
99A104ASP-1-0.936-0.83828.444-0.062-0.0620.0000.0000.0000.000
100A105ASP00.130-0.10730.276-0.002-0.0020.0000.0000.0000.000
101A105ASP-1-0.958-0.82534.550-0.026-0.0260.0000.0000.0000.000
102A106GLU00.085-0.09532.0000.0030.0030.0000.0000.0000.000
103A106GLU-1-0.852-0.74531.498-0.058-0.0580.0000.0000.0000.000
104A107VAL00.030-0.12327.278-0.003-0.0030.0000.0000.0000.000
105A107VAL0-0.1030.08425.212-0.003-0.0030.0000.0000.0000.000
106A108PHE00.133-0.08728.224-0.004-0.0040.0000.0000.0000.000
107A108PHE0-0.0720.12929.3760.0010.0010.0000.0000.0000.000
108A109LYS00.053-0.10029.8860.0050.0050.0000.0000.0000.000
109A109LYS10.6890.96633.1290.0520.0520.0000.0000.0000.000
110A110THR0-0.042-0.12530.9460.0030.0030.0000.0000.0000.000
111A110THR0-0.0980.03230.762-0.003-0.0030.0000.0000.0000.000
112A111GLN00.082-0.06626.441-0.006-0.0060.0000.0000.0000.000
113A111GLN0-0.0870.08724.437-0.010-0.0100.0000.0000.0000.000
114A112LYS00.119-0.11825.687-0.006-0.0060.0000.0000.0000.000
115A112LYS10.8271.06529.1010.0260.0260.0000.0000.0000.000
116A113ASN00.114-0.04025.8140.0090.0090.0000.0000.0000.000
117A113ASN0-0.1000.06624.765-0.010-0.0100.0000.0000.0000.000
118A114LEU00.104-0.09121.7720.0020.0020.0000.0000.0000.000
119A114LEU0-0.0930.09018.627-0.007-0.0070.0000.0000.0000.000
120A115ILE00.082-0.09721.393-0.002-0.0020.0000.0000.0000.000
121A115ILE0-0.0730.11624.406-0.001-0.0010.0000.0000.0000.000
122A116ASN00.181-0.03622.9020.0120.0120.0000.0000.0000.000
123A116ASN0-0.1100.06124.885-0.009-0.0090.0000.0000.0000.000
124A117LYS00.087-0.07520.3160.0210.0210.0000.0000.0000.000
125A117LYS10.7951.02319.2760.0930.0930.0000.0000.0000.000
126A118SER00.011-0.08618.5310.0150.0150.0000.0000.0000.000
127A118SER0-0.0560.03819.422-0.009-0.0090.0000.0000.0000.000
128A119ASP00.085-0.11819.6060.0290.0290.0000.0000.0000.000
129A119ASP-1-0.883-0.79323.9310.0070.0070.0000.0000.0000.000
130A120LEU00.099-0.07621.3210.0250.0250.0000.0000.0000.000
131A120LEU0-0.0900.10320.732-0.002-0.0020.0000.0000.0000.000
132A121THR00.089-0.06616.7520.0340.0340.0000.0000.0000.000
133A121THR0-0.1180.01214.845-0.018-0.0180.0000.0000.0000.000
134A122LEU00.066-0.09117.5940.0590.0590.0000.0000.0000.000
135A122LEU0-0.0970.10119.994-0.001-0.0010.0000.0000.0000.000
136A123VAL00.063-0.12019.5130.0340.0340.0000.0000.0000.000
137A123VAL0-0.0690.13022.656-0.001-0.0010.0000.0000.0000.000
138A124GLN00.107-0.09918.3840.0050.0050.0000.0000.0000.000
139A124GLN0-0.1270.06117.7260.0350.0350.0000.0000.0000.000
140A125ILE00.087-0.07917.2740.0430.0430.0000.0000.0000.000
141A125ILE0-0.1010.07714.6900.0090.0090.0000.0000.0000.000
142A126LEU0-0.013-0.15517.9650.0320.0320.0000.0000.0000.000
143A126LEU0-0.0610.12521.3790.0000.0000.0000.0000.0000.000
144A127LYS00.150-0.07321.5870.0020.0020.0000.0000.0000.000
145A127LYS10.7291.01120.849-0.147-0.1470.0000.0000.0000.000
146A128GLN0-0.035-0.13418.211-0.008-0.0080.0000.0000.0000.000
147A128GLN0-0.0280.10916.7250.0320.0320.0000.0000.0000.000
148A129GLU00.035-0.11519.7350.0180.0180.0000.0000.0000.000
149A129GLU-1-0.812-0.76317.6080.3730.3730.0000.0000.0000.000
150A130TRP00.058-0.09020.573-0.002-0.0020.0000.0000.0000.000
151A130TRP0-0.0430.11423.789-0.002-0.0020.0000.0000.0000.000
152A131PRO00.023-0.09424.2580.0020.0020.0000.0000.0000.000
153A132GLN00.029-0.02025.650-0.002-0.0020.0000.0000.0000.000
154A132GLN0-0.0560.10122.760-0.015-0.0150.0000.0000.0000.000
155A133ASN00.088-0.04421.594-0.005-0.0050.0000.0000.0000.000
156A133ASN0-0.1250.04419.294-0.003-0.0030.0000.0000.0000.000
157A134TRP00.034-0.09222.3610.0110.0110.0000.0000.0000.000
158A134TRP0-0.1030.04820.1680.0150.0150.0000.0000.0000.000
159A135PRO00.062-0.10023.899-0.012-0.0120.0000.0000.0000.000
160A136GLU00.065-0.01526.870-0.010-0.0100.0000.0000.0000.000
161A136GLU-1-1.006-0.84427.2550.1090.1090.0000.0000.0000.000
162A137PHE00.126-0.08025.826-0.009-0.0090.0000.0000.0000.000
163A137PHE0-0.0410.09224.4910.0020.0020.0000.0000.0000.000
164A138ILE00.024-0.09826.507-0.008-0.0080.0000.0000.0000.000
165A138ILE0-0.0590.11829.3620.0000.0000.0000.0000.0000.000
166A139PRO00.053-0.10930.078-0.008-0.0080.0000.0000.0000.000
167A140GLU00.0790.02426.792-0.011-0.0110.0000.0000.0000.000
168A140GLU-1-0.876-0.80824.2540.1280.1280.0000.0000.0000.000
169A141LEU00.118-0.07828.296-0.010-0.0100.0000.0000.0000.000
170A141LEU0-0.1270.11527.2390.0010.0010.0000.0000.0000.000
171A142ILE00.122-0.07129.169-0.009-0.0090.0000.0000.0000.000
172A142ILE0-0.0850.10333.1350.0000.0000.0000.0000.0000.000
173A143GLY00.005-0.10431.820-0.006-0.0060.0000.0000.0000.000
174A144SER00.0830.03328.864-0.007-0.0070.0000.0000.0000.000
175A144SER0-0.0500.05328.213-0.001-0.0010.0000.0000.0000.000
176A145SER00.000-0.10930.313-0.007-0.0070.0000.0000.0000.000
177A145SER0-0.0540.03531.774-0.001-0.0010.0000.0000.0000.000
178A146SER0-0.023-0.06532.857-0.005-0.0050.0000.0000.0000.000
179A146SER0-0.0600.04634.5330.0010.0010.0000.0000.0000.000
180A147SER0-0.007-0.10332.814-0.003-0.0030.0000.0000.0000.000
181A147SER0-0.0660.07031.9880.0000.0000.0000.0000.0000.000
182A148SER00.035-0.07133.162-0.004-0.0040.0000.0000.0000.000
183A148SER0-0.0260.07032.218-0.001-0.0010.0000.0000.0000.000
184A149VAL00.109-0.06333.9000.0040.0040.0000.0000.0000.000
185A149VAL0-0.0720.09937.0260.0000.0000.0000.0000.0000.000
186A150ASN00.089-0.11132.7370.0030.0030.0000.0000.0000.000
187A150ASN0-0.1030.06431.9440.0020.0020.0000.0000.0000.000
188A151VAL00.102-0.09329.817-0.002-0.0020.0000.0000.0000.000
189A151VAL0-0.0740.12328.6010.0000.0000.0000.0000.0000.000
190A152CYS00.145-0.07930.5750.0060.0060.0000.0000.0000.000
191A152CYS0-0.1450.11534.4920.0000.0000.0000.0000.0000.000
192A153GLU00.083-0.10633.0460.0060.0060.0000.0000.0000.000
193A153GLU-1-0.903-0.79533.046-0.012-0.0120.0000.0000.0000.000
194A154ASN00.071-0.07228.6990.0020.0020.0000.0000.0000.000
195A154ASN0-0.1140.03725.7010.0020.0020.0000.0000.0000.000
196A155ASN00.109-0.09128.5640.0030.0030.0000.0000.0000.000
197A155ASN0-0.1250.05227.8740.0030.0030.0000.0000.0000.000
198A156MET00.143-0.10229.6030.0100.0100.0000.0000.0000.000
199A156MET0-0.1290.13433.7390.0020.0020.0000.0000.0000.000
200A157ILE00.112-0.07029.8970.0050.0050.0000.0000.0000.000
201A157ILE0-0.1130.07828.062-0.002-0.0020.0000.0000.0000.000
202A158VAL00.066-0.10826.7070.0010.0010.0000.0000.0000.000
203A158VAL0-0.0870.09925.0190.0020.0020.0000.0000.0000.000
204A159LEU00.043-0.10727.4450.0110.0110.0000.0000.0000.000
205A159LEU0-0.0850.09929.0070.0010.0010.0000.0000.0000.000
206A160LYS00.187-0.04730.1010.0080.0080.0000.0000.0000.000
207A160LYS10.7430.99831.357-0.017-0.0170.0000.0000.0000.000
208A161LEU00.076-0.08727.0320.0030.0030.0000.0000.0000.000
209A161LEU0-0.1050.07325.349-0.001-0.0010.0000.0000.0000.000
210A162LEU00.132-0.09026.3990.0060.0060.0000.0000.0000.000
211A162LEU0-0.1330.08825.1340.0020.0020.0000.0000.0000.000
212A163SER0-0.033-0.11027.3640.0120.0120.0000.0000.0000.000
213A163SER00.0000.08831.787-0.004-0.0040.0000.0000.0000.000
214A164GLU00.090-0.08530.4030.0060.0060.0000.0000.0000.000
215A164GLU-1-0.882-0.79629.7370.0280.0280.0000.0000.0000.000
216A165GLU00.081-0.08825.769-0.004-0.0040.0000.0000.0000.000
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