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: MRMYZ

Calculation Name: 2YMO-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YMO

Chain ID: A

ChEMBL ID:

UniProt ID: C6KSX0

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 434
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -2654562.1621
FMO2-HF: Nuclear repulsion 2560871.129001
FMO2-HF: Total energy -93691.033099
FMO2-MP2: Total energy -93955.307881


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:29:LEU)


Summations of interaction energy for fragment #1(A:29:LEU)
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.
-3.574-1.2682.603-2.13-2.7790.004
Interaction energy analysis for fragmet #1(A:29:LEU)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.101 / 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].
4A30THR0-0.0540.0343.635-0.7510.1920.001-0.590-0.3550.002
5A31CYS00.036-0.1103.8620.8162.703-0.019-1.102-0.7660.002
6A31CYS0-0.2560.2036.0270.3270.3270.0000.0000.0000.000
7A32ASP00.159-0.0706.708-0.755-0.7550.0000.0000.0000.000
8A32ASP-1-0.879-0.8098.7211.0541.0540.0000.0000.0000.000
9A33PHE00.009-0.1249.6930.1800.1800.0000.0000.0000.000
10A33PHE0-0.0320.11610.1800.0380.0380.0000.0000.0000.000
11A34ASN00.119-0.07012.663-0.095-0.0950.0000.0000.0000.000
12A34ASN0-0.1200.05814.2000.0000.0000.0000.0000.0000.000
13A35ASP00.032-0.12213.424-0.055-0.0550.0000.0000.0000.000
14A35ASP-1-0.973-0.84313.5610.5760.5760.0000.0000.0000.000
15A36VAL00.112-0.09010.646-0.148-0.1480.0000.0000.0000.000
16A36VAL0-0.1100.0779.2220.0610.0610.0000.0000.0000.000
17A37TYR00.035-0.10211.449-0.111-0.1110.0000.0000.0000.000
18A37TYR0-0.0780.0836.519-0.536-0.5360.0000.0000.0000.000
19A38LYS00.092-0.11612.576-0.110-0.1100.0000.0000.0000.000
20A38LYS10.7611.04115.359-0.648-0.6480.0000.0000.0000.000
21A39LEU00.050-0.10715.9890.0110.0110.0000.0000.0000.000
22A39LEU0-0.0400.12015.323-0.009-0.0090.0000.0000.0000.000
23A40GLU00.105-0.07518.121-0.073-0.0730.0000.0000.0000.000
24A40GLU-1-0.901-0.79219.8330.5670.5670.0000.0000.0000.000
25A41PHE00.069-0.10321.3630.0310.0310.0000.0000.0000.000
26A41PHE0-0.1280.05924.826-0.004-0.0040.0000.0000.0000.000
27A42HIS00.095-0.07824.619-0.014-0.0140.0000.0000.0000.000
28A42HIS0-0.0770.09821.753-0.029-0.0290.0000.0000.0000.000
29A43PRO0-0.025-0.13426.479-0.019-0.0190.0000.0000.0000.000
30A44ASN00.0220.04330.2650.0130.0130.0000.0000.0000.000
31A44ASN0-0.0960.05233.1300.0010.0010.0000.0000.0000.000
32A45GLN00.131-0.11127.998-0.007-0.0070.0000.0000.0000.000
33A45GLN0-0.0920.07824.3550.0210.0210.0000.0000.0000.000
34A46GLN00.173-0.05829.298-0.009-0.0090.0000.0000.0000.000
35A46GLN0-0.1080.09931.3620.0010.0010.0000.0000.0000.000
36A47THR00.017-0.06728.196-0.019-0.0190.0000.0000.0000.000
37A47THR0-0.0410.04726.5670.0010.0010.0000.0000.0000.000
38A48SER00.033-0.09123.9810.0080.0080.0000.0000.0000.000
39A48SER0-0.0090.09522.910-0.010-0.0100.0000.0000.0000.000
40A49VAL00.037-0.11021.432-0.011-0.0110.0000.0000.0000.000
41A49VAL0-0.0670.12519.2890.0070.0070.0000.0000.0000.000
42A50THR00.010-0.08918.299-0.010-0.0100.0000.0000.0000.000
43A50THR0-0.0140.07517.152-0.016-0.0160.0000.0000.0000.000
44A51LYS00.010-0.12314.512-0.024-0.0240.0000.0000.0000.000
45A51LYS10.8291.03613.620-0.878-0.8780.0000.0000.0000.000
46A52LEU00.054-0.10112.269-0.117-0.1170.0000.0000.0000.000
47A52LEU0-0.0550.11412.115-0.031-0.0310.0000.0000.0000.000
48A53CYS00.139-0.0788.0160.1630.1630.0000.0000.0000.000
49A54ASN00.092-0.0757.631-0.133-0.1330.0000.0000.0000.000
50A54ASN0-0.1170.0329.1700.0810.0810.0000.0000.0000.000
51A55LEU00.054-0.0984.2180.9361.014-0.001-0.012-0.0650.000
52A55LEU0-0.0560.1012.231-0.076-0.3192.627-1.301-1.0830.000
53A56THR0-0.036-0.1005.169-0.698-0.700-0.0020.0000.0040.000
54A56THR0-0.0200.0796.9950.2580.2580.0000.0000.0000.000
55A57PRO00.026-0.0904.246-0.514-0.437-0.001-0.014-0.0620.000
56A58ASN00.1430.0405.7490.7590.752-0.0020.0000.0080.000
57A58ASN0-0.1410.0267.6050.4520.4520.0000.0000.0000.000
58A59VAL00.105-0.1008.267-0.440-0.4400.0000.0000.0000.000
59A59VAL0-0.0920.11412.5640.0270.0270.0000.0000.0000.000
60A60LEU0-0.008-0.09610.435-0.097-0.0970.0000.0000.0000.000
61A60LEU0-0.0830.09411.7990.0500.0500.0000.0000.0000.000
62A61GLU00.112-0.1365.7940.6100.615-0.0020.001-0.0050.000
63A61GLU-1-0.856-0.7764.486-5.940-5.8340.001-0.041-0.0650.000
64A62LYS00.060-0.0846.1090.4540.4540.0000.0000.0000.000
65A62LYS10.8551.0566.0802.1032.1030.0000.0000.0000.000
66A63VAL00.019-0.1173.631-4.398-4.3390.0190.082-0.159-0.001
67A63VAL0-0.0570.1343.1190.7180.019-0.0160.885-0.1690.001
68A64THR00.017-0.0704.5311.1091.211-0.002-0.038-0.0620.000
69A64THR0-0.0160.0705.6660.2270.2270.0000.0000.0000.000
70A65ILE00.067-0.0905.9800.6400.6400.0000.0000.0000.000
71A65ILE0-0.0400.1027.2350.0530.0530.0000.0000.0000.000
72A66LYS00.101-0.1058.688-0.230-0.2300.0000.0000.0000.000
73A66LYS10.8011.0609.654-0.562-0.5620.0000.0000.0000.000
74A67CYS00.100-0.11811.5930.2300.2300.0000.0000.0000.000
75A67CYS0-0.3210.24613.2870.0170.0170.0000.0000.0000.000
76A68GLY00.112-0.05714.501-0.082-0.0820.0000.0000.0000.000
77A69SER0-0.0420.00017.146-0.013-0.0130.0000.0000.0000.000
78A69SER0-0.0540.03218.5540.0170.0170.0000.0000.0000.000
79A70ASP00.137-0.05019.812-0.001-0.0010.0000.0000.0000.000
80A70ASP-1-0.862-0.79422.2860.1510.1510.0000.0000.0000.000
81A71LYS00.028-0.09622.408-0.020-0.0200.0000.0000.0000.000
82A71LYS10.7800.98022.569-0.172-0.1720.0000.0000.0000.000
83A72LEU00.043-0.09019.975-0.013-0.0130.0000.0000.0000.000
84A72LEU0-0.1020.11618.0370.0080.0080.0000.0000.0000.000
85A73ASN00.196-0.03120.6560.0000.0000.0000.0000.0000.000
86A73ASN0-0.1570.05724.434-0.021-0.0210.0000.0000.0000.000
87A74TYR00.012-0.12318.702-0.003-0.0030.0000.0000.0000.000
88A74TYR0-0.0250.07016.6920.0000.0000.0000.0000.0000.000
89A75ASN00.134-0.04319.596-0.031-0.0310.0000.0000.0000.000
90A75ASN0-0.1360.04720.773-0.002-0.0020.0000.0000.0000.000
91A76LEU00.153-0.08715.8770.0720.0720.0000.0000.0000.000
92A76LEU0-0.0890.10612.9410.0090.0090.0000.0000.0000.000
93A77TYR0-0.002-0.11516.728-0.062-0.0620.0000.0000.0000.000
94A77TYR0-0.0930.10618.6480.0010.0010.0000.0000.0000.000
95A78PRO00.098-0.06515.8130.0540.0540.0000.0000.0000.000
96A79PRO00.035-0.00616.267-0.006-0.0060.0000.0000.0000.000
97A80THR00.0770.03215.3620.0180.0180.0000.0000.0000.000
98A80THR0-0.0410.09414.905-0.003-0.0030.0000.0000.0000.000
99A81CYS00.031-0.11511.999-0.111-0.1110.0000.0000.0000.000
100A81CYS0-0.2790.17511.0790.0360.0360.0000.0000.0000.000
101A82PHE00.151-0.08612.7850.0930.0930.0000.0000.0000.000
102A82PHE0-0.1090.08311.750-0.024-0.0240.0000.0000.0000.000
103A83GLU0-0.195-0.20913.904-0.118-0.1180.0000.0000.0000.000
104A83GLU-1-0.787-0.87317.138-0.241-0.2410.0000.0000.0000.000
105A117ILE00.1130.03516.1450.0260.0260.0000.0000.0000.000
106A117ILE0-0.1170.05518.7910.0020.0020.0000.0000.0000.000
107A118ASN00.138-0.06616.628-0.076-0.0760.0000.0000.0000.000
108A118ASN0-0.1520.04717.123-0.048-0.0480.0000.0000.0000.000
109A119GLU00.070-0.11412.7520.1370.1370.0000.0000.0000.000
110A119GLU-1-0.984-0.87010.790-0.369-0.3690.0000.0000.0000.000
111A120VAL00.011-0.11211.734-0.040-0.0400.0000.0000.0000.000
112A120VAL0-0.0580.12011.1890.0010.0010.0000.0000.0000.000
113A121SER00.038-0.1099.218-0.002-0.0020.0000.0000.0000.000
114A121SER0-0.0770.0357.997-0.034-0.0340.0000.0000.0000.000
115A122PHE00.064-0.0648.6890.2520.2520.0000.0000.0000.000
116A122PHE0-0.0340.1038.934-0.026-0.0260.0000.0000.0000.000
117A123ARG00.093-0.0948.025-0.645-0.6450.0000.0000.0000.000
118A123ARG10.7661.0208.8231.8431.8430.0000.0000.0000.000
119A124ILE00.037-0.1198.8240.3450.3450.0000.0000.0000.000
120A124ILE0-0.0310.1466.6680.0310.0310.0000.0000.0000.000
121A125PRO00.076-0.07610.682-0.072-0.0720.0000.0000.0000.000
122A126PRO00.014-0.02014.1720.0050.0050.0000.0000.0000.000
123A127ASN00.0390.02116.0340.0460.0460.0000.0000.0000.000
124A127ASN0-0.0450.07314.7300.0850.0850.0000.0000.0000.000
125A128MET00.101-0.09218.051-0.046-0.0460.0000.0000.0000.000
126A128MET0-0.1100.09120.8320.0100.0100.0000.0000.0000.000
127A129MET00.063-0.11019.3580.0480.0480.0000.0000.0000.000
128A129MET0-0.0870.12420.043-0.020-0.0200.0000.0000.0000.000
129A130PRO00.033-0.11318.400-0.032-0.0320.0000.0000.0000.000
130A131GLU00.0690.00417.0930.0570.0570.0000.0000.0000.000
131A131GLU-1-0.987-0.85316.174-0.271-0.2710.0000.0000.0000.000
132A132LYS00.029-0.09516.8260.0050.0050.0000.0000.0000.000
133A132LYS10.8921.05617.9290.0130.0130.0000.0000.0000.000
134A133PRO0-0.021-0.11112.441-0.056-0.0560.0000.0000.0000.000
135A134ILE00.1250.02112.3600.0540.0540.0000.0000.0000.000
136A134ILE0-0.0670.12612.353-0.012-0.0120.0000.0000.0000.000
137A135TYR00.039-0.13611.7540.0640.0640.0000.0000.0000.000
138A135TYR0-0.1490.05213.604-0.023-0.0230.0000.0000.0000.000
139A136CYS00.059-0.07612.647-0.082-0.0820.0000.0000.0000.000
140A137PHE00.108-0.08213.2240.1360.1360.0000.0000.0000.000
141A137PHE0-0.1150.07516.8180.0060.0060.0000.0000.0000.000
142A138CYS00.222-0.09614.203-0.117-0.1170.0000.0000.0000.000
143A139GLU00.050-0.13915.3760.0700.0700.0000.0000.0000.000
144A139GLU-1-0.889-0.78718.8430.2240.2240.0000.0000.0000.000
145A140ASN00.175-0.05519.010-0.038-0.0380.0000.0000.0000.000
146A140ASN0-0.1600.05320.058-0.031-0.0310.0000.0000.0000.000
147A141LYS00.069-0.10221.5030.0230.0230.0000.0000.0000.000
148A141LYS10.8501.04623.234-0.185-0.1850.0000.0000.0000.000
149A142LYS0-0.041-0.12825.146-0.005-0.0050.0000.0000.0000.000
150A142LYS10.9620.97827.651-0.245-0.2450.0000.0000.0000.000
151A158ASP00.1290.01631.0560.0020.0020.0000.0000.0000.000
152A158ASP-1-1.016-0.82329.6850.1630.1630.0000.0000.0000.000
153A159ILE00.040-0.11927.6150.0000.0000.0000.0000.0000.000
154A159ILE0-0.1010.10227.1000.0040.0040.0000.0000.0000.000
155A160ILE00.121-0.10324.111-0.006-0.0060.0000.0000.0000.000
156A160ILE0-0.1530.09621.079-0.004-0.0040.0000.0000.0000.000
157A161ASN00.136-0.07921.2150.0070.0070.0000.0000.0000.000
158A161ASN0-0.1140.10720.237-0.018-0.0180.0000.0000.0000.000
159A162ARG00.032-0.08917.883-0.024-0.0240.0000.0000.0000.000
160A162ARG10.7790.99917.811-0.348-0.3480.0000.0000.0000.000
161A163GLY00.048-0.12113.7610.0630.0630.0000.0000.0000.000
162A164ILE00.0790.00813.353-0.069-0.0690.0000.0000.0000.000
163A164ILE0-0.1080.08613.258-0.020-0.0200.0000.0000.0000.000
164A165VAL00.077-0.1069.3130.2920.2920.0000.0000.0000.000
165A165VAL0-0.0350.0857.454-0.002-0.0020.0000.0000.0000.000
166A166GLU00.104-0.0888.821-0.245-0.2450.0000.0000.0000.000
167A166GLU-1-0.919-0.77910.1070.6260.6260.0000.0000.0000.000
168A167ILE00.032-0.1067.6720.4450.4450.0000.0000.0000.000
169A167ILE0-0.0920.0857.068-0.090-0.0900.0000.0000.0000.000
170A168ILE00.100-0.0988.636-0.110-0.1100.0000.0000.0000.000
171A168ILE0-0.0780.1049.486-0.002-0.0020.0000.0000.0000.000
172A169ILE00.128-0.1099.628-0.241-0.2410.0000.0000.0000.000
173A169ILE0-0.0720.13012.015-0.013-0.0130.0000.0000.0000.000
174A170PRO0-0.084-0.1119.6440.1270.1270.0000.0000.0000.000
175A171SER00.0480.01712.337-0.050-0.0500.0000.0000.0000.000
176A171SER0-0.0290.07416.6310.0370.0370.0000.0000.0000.000
177A172LEU00.059-0.11015.892-0.008-0.0080.0000.0000.0000.000
178A172LEU0-0.1220.08615.573-0.024-0.0240.0000.0000.0000.000
179A173ASN00.111-0.06517.7400.0400.0400.0000.0000.0000.000
180A173ASN0-0.1330.04118.7350.0190.0190.0000.0000.0000.000
181A174GLU00.068-0.09520.5950.0460.0460.0000.0000.0000.000
182A174GLU-1-0.944-0.84121.191-0.383-0.3830.0000.0000.0000.000
183A175LYS00.116-0.09620.834-0.042-0.0420.0000.0000.0000.000
184A175LYS10.7851.02123.5410.3170.3170.0000.0000.0000.000
185A176VAL00.080-0.09520.1080.0000.0000.0000.0000.0000.000
186A176VAL0-0.0900.10118.174-0.009-0.0090.0000.0000.0000.000
187A177LYS00.100-0.09620.8000.0430.0430.0000.0000.0000.000
188A177LYS10.6950.99722.2300.4100.4100.0000.0000.0000.000
189A178GLY00.029-0.12723.179-0.027-0.0270.0000.0000.0000.000
190A179CYS0-0.006-0.04724.8370.0230.0230.0000.0000.0000.000
191A179CYS0-0.2430.21827.5890.0000.0000.0000.0000.0000.000
192A180ASP00.200-0.04926.636-0.021-0.0210.0000.0000.0000.000
193A180ASP-1-0.818-0.71826.443-0.323-0.3230.0000.0000.0000.000
194A181PHE0-0.036-0.10627.7320.0220.0220.0000.0000.0000.000
195A181PHE0-0.0740.08228.7180.0010.0010.0000.0000.0000.000
196A182THR00.029-0.07529.7630.0150.0150.0000.0000.0000.000
197A182THR0-0.0840.01328.427-0.005-0.0050.0000.0000.0000.000
198A183THR00.018-0.08029.8760.0160.0160.0000.0000.0000.000
199A183THR0-0.0350.06028.2340.0000.0000.0000.0000.0000.000
200A184SER00.076-0.05430.315-0.019-0.0190.0000.0000.0000.000
201A184SER0-0.0570.04534.1270.0030.0030.0000.0000.0000.000
202A185GLU00.025-0.09030.955-0.011-0.0110.0000.0000.0000.000
203A185GLU-1-0.931-0.80831.288-0.189-0.1890.0000.0000.0000.000
204A186SER00.045-0.12127.071-0.002-0.0020.0000.0000.0000.000
205A186SER0-0.0140.05825.822-0.015-0.0150.0000.0000.0000.000
206A187THR00.024-0.06224.4610.0040.0040.0000.0000.0000.000
207A187THR0-0.0400.06622.8560.0080.0080.0000.0000.0000.000
208A188ILE00.020-0.09321.504-0.003-0.0030.0000.0000.0000.000
209A188ILE0-0.0940.10219.824-0.001-0.0010.0000.0000.0000.000
210A189PHE00.130-0.08222.035-0.027-0.0270.0000.0000.0000.000
211A189PHE0-0.0950.10621.3110.0000.0000.0000.0000.0000.000
212A190SER00.082-0.08624.2380.0280.0280.0000.0000.0000.000
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