FMODB

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

Last updated: 2025-04-23

All entries: 37539

Number of unique PDB entries: 7791

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FMODB ID: VK5L1

Calculation Name: 5LP5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LP5

Chain ID: A

ChEMBL ID:

UniProt ID: O26085

Base Structure: X-ray

Registration Date: 2023-09-26

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 OptH
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 534
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -10561391.740742
FMO2-HF: Nuclear repulsion 10352331.774084
FMO2-HF: Total energy -209059.966658
FMO2-MP2: Total energy -209679.758841


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:41:ARG)


Summations of interaction energy for fragment #1(A:41:ARG)
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.
72.30173.848-0.002-0.678-0.866-0.001
Interaction energy analysis for fragmet #1(A:41:ARG)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 1 / q_Mulliken : 0.987 / q_NPA : 0.973
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].
3A43MET00.0210.0073.692-4.590-3.043-0.002-0.678-0.866-0.001
4A44THR0-0.032-0.0096.0841.8221.8220.0000.0000.0000.000
5A45LYS10.9941.0069.24016.21916.2190.0000.0000.0000.000
6A46LYS10.9400.98313.03115.51315.5130.0000.0000.0000.000
7A47GLU-1-0.897-0.94916.045-13.561-13.5610.0000.0000.0000.000
8A48PHE00.011-0.00419.479-0.094-0.0940.0000.0000.0000.000
9A49LEU0-0.045-0.01822.1090.1860.1860.0000.0000.0000.000
10A50VAL00.0320.00125.0350.0760.0760.0000.0000.0000.000
11A51PRO0-0.0210.01528.4400.1340.1340.0000.0000.0000.000
12A52THR0-0.016-0.01231.4300.1480.1480.0000.0000.0000.000
13A53ARG10.8170.89234.7157.6087.6080.0000.0000.0000.000
14A54GLY00.0520.02237.4210.1380.1380.0000.0000.0000.000
15A55ASN00.0120.00039.7030.0580.0580.0000.0000.0000.000
16A56ILE0-0.001-0.00343.125-0.002-0.0020.0000.0000.0000.000
17A57THR00.014-0.00546.3480.0380.0380.0000.0000.0000.000
18A58ASP-1-0.781-0.88549.012-5.497-5.4970.0000.0000.0000.000
19A59ARG10.8360.91852.0725.2615.2610.0000.0000.0000.000
20A60ASN0-0.093-0.05453.997-0.004-0.0040.0000.0000.0000.000
21A61ASP-1-0.912-0.94950.031-5.998-5.9980.0000.0000.0000.000
22A62GLU-1-0.932-0.96450.827-5.576-5.5760.0000.0000.0000.000
23A63PHE00.003-0.01445.176-0.080-0.0800.0000.0000.0000.000
24A64LEU0-0.049-0.03149.3980.1250.1250.0000.0000.0000.000
25A65ALA0-0.019-0.01546.0570.0370.0370.0000.0000.0000.000
26A66THR0-0.0180.00143.625-0.076-0.0760.0000.0000.0000.000
27A67ASN00.001-0.00438.6010.1050.1050.0000.0000.0000.000
28A68GLU-1-0.932-0.96341.819-6.541-6.5410.0000.0000.0000.000
29A69LEU00.0060.01235.973-0.119-0.1190.0000.0000.0000.000
30A70VAL0-0.050-0.02738.7780.1920.1920.0000.0000.0000.000
31A71PHE00.013-0.00535.449-0.212-0.2120.0000.0000.0000.000
32A72GLY00.013-0.00635.8680.1410.1410.0000.0000.0000.000
33A73VAL0-0.019-0.00335.023-0.177-0.1770.0000.0000.0000.000
34A74PHE00.009-0.00130.5330.0460.0460.0000.0000.0000.000
35A75LEU00.0020.00531.209-0.008-0.0080.0000.0000.0000.000
36A76PRO00.0050.00326.441-0.115-0.1150.0000.0000.0000.000
37A77SER0-0.034-0.03925.7370.1860.1860.0000.0000.0000.000
38A78GLY0-0.0060.00626.321-0.327-0.3270.0000.0000.0000.000
39A79LEU00.0000.00827.592-0.233-0.2330.0000.0000.0000.000
40A80LYS10.9580.96729.27010.49210.4920.0000.0000.0000.000
41A81GLN00.0750.02132.5470.2880.2880.0000.0000.0000.000
42A82LYS10.8930.94436.1308.2488.2480.0000.0000.0000.000
43A83ASP-1-0.834-0.93032.397-9.225-9.2250.0000.0000.0000.000
44A84LEU0-0.005-0.00233.9370.1250.1250.0000.0000.0000.000
45A85LEU00.0090.00535.8430.1360.1360.0000.0000.0000.000
46A86GLU-1-0.823-0.90238.108-7.932-7.9320.0000.0000.0000.000
47A87LYS10.8850.94630.9509.7479.7470.0000.0000.0000.000
48A88ILE00.0120.00937.5840.0850.0850.0000.0000.0000.000
49A89GLU-1-0.936-0.96339.938-6.920-6.9200.0000.0000.0000.000
50A90ILE0-0.071-0.03737.9020.1870.1870.0000.0000.0000.000
51A91ILE00.001-0.01536.4040.1010.1010.0000.0000.0000.000
52A92GLN0-0.009-0.00140.9190.0340.0340.0000.0000.0000.000
53A93LYS10.9080.95543.3857.2007.2000.0000.0000.0000.000
54A94PHE0-0.044-0.02039.4520.1540.1540.0000.0000.0000.000
55A95PHE0-0.020-0.00840.5990.0350.0350.0000.0000.0000.000
56A96PRO00.0260.01945.755-0.008-0.0080.0000.0000.0000.000
57A97ASN0-0.045-0.02548.6970.1790.1790.0000.0000.0000.000
58A98PHE00.0170.02144.5980.0090.0090.0000.0000.0000.000
59A99SER00.0630.03647.585-0.020-0.0200.0000.0000.0000.000
60A100LYS10.9990.97345.1576.5756.5750.0000.0000.0000.000
61A101GLU-1-0.898-0.93444.039-6.588-6.5880.0000.0000.0000.000
62A102THR0-0.048-0.03444.302-0.128-0.1280.0000.0000.0000.000
63A103LEU00.005-0.00440.946-0.137-0.1370.0000.0000.0000.000
64A104LEU00.0300.02239.733-0.229-0.2290.0000.0000.0000.000
65A105ASN0-0.026-0.01939.442-0.288-0.2880.0000.0000.0000.000
66A106ASN0-0.050-0.04038.960-0.131-0.1310.0000.0000.0000.000
67A107TYR0-0.050-0.00730.887-0.238-0.2380.0000.0000.0000.000
68A108GLN0-0.005-0.00332.283-0.293-0.2930.0000.0000.0000.000
69A109LYS10.9650.99135.6247.8257.8250.0000.0000.0000.000
70A110GLU-1-0.930-0.96435.447-7.979-7.9790.0000.0000.0000.000
71A111ASN0-0.046-0.03135.345-0.074-0.0740.0000.0000.0000.000
72A112SER00.0230.02629.381-0.228-0.2280.0000.0000.0000.000
73A113LEU0-0.046-0.03027.1650.2230.2230.0000.0000.0000.000
74A114TYR00.0730.03025.433-0.152-0.1520.0000.0000.0000.000
75A115ASN0-0.012-0.00222.336-0.865-0.8650.0000.0000.0000.000
76A116HIS00.0120.00618.3490.3550.3550.0000.0000.0000.000
77A117ASN0-0.020-0.00720.574-0.445-0.4450.0000.0000.0000.000
78A118LEU0-0.0020.01923.8860.2790.2790.0000.0000.0000.000
79A119ILE00.0730.04327.3630.0510.0510.0000.0000.0000.000
80A120LYS10.9060.95830.9218.5598.5590.0000.0000.0000.000
81A121VAL00.0050.00334.0020.1520.1520.0000.0000.0000.000
82A122VAL00.0110.01636.8270.2290.2290.0000.0000.0000.000
83A123GLY00.010-0.01037.881-0.240-0.2400.0000.0000.0000.000
84A124PHE0-0.032-0.01439.2880.1830.1830.0000.0000.0000.000
85A125ILE00.0140.02739.2060.1800.1800.0000.0000.0000.000
86A126PRO00.0380.00941.872-0.116-0.1160.0000.0000.0000.000
87A127TYR00.0790.03338.541-0.011-0.0110.0000.0000.0000.000
88A128ALA00.0240.00743.071-0.033-0.0330.0000.0000.0000.000
89A129THR0-0.007-0.00744.8880.0630.0630.0000.0000.0000.000
90A130MET00.0130.02238.265-0.016-0.0160.0000.0000.0000.000
91A131GLN0-0.0280.00541.968-0.031-0.0310.0000.0000.0000.000
92A132PRO0-0.004-0.00543.342-0.051-0.0510.0000.0000.0000.000
93A133LEU0-0.049-0.02541.592-0.044-0.0440.0000.0000.0000.000
94A134TYR00.0700.02633.053-0.149-0.1490.0000.0000.0000.000
95A135ALA00.0340.00737.436-0.178-0.1780.0000.0000.0000.000
96A136LYS10.9560.97238.0666.7886.7880.0000.0000.0000.000
97A137LEU00.001-0.00936.120-0.071-0.0710.0000.0000.0000.000
98A138ILE0-0.0160.00632.111-0.196-0.1960.0000.0000.0000.000
99A139GLN0-0.061-0.01633.543-0.186-0.1860.0000.0000.0000.000
100A140THR0-0.049-0.01334.9390.0130.0130.0000.0000.0000.000
101A141GLN00.0570.00929.689-0.071-0.0710.0000.0000.0000.000
102A142GLY0-0.035-0.01029.345-0.292-0.2920.0000.0000.0000.000
103A143ILE0-0.037-0.02530.3940.0150.0150.0000.0000.0000.000
104A144PHE00.0230.03026.205-0.032-0.0320.0000.0000.0000.000
105A145ALA00.011-0.00531.5110.2210.2210.0000.0000.0000.000
106A146LEU0-0.029-0.01329.045-0.111-0.1110.0000.0000.0000.000
107A147PRO00.0000.00831.3170.2390.2390.0000.0000.0000.000
108A148LEU0-0.044-0.03633.024-0.254-0.2540.0000.0000.0000.000
109A149ASP-1-0.788-0.88835.424-7.982-7.9820.0000.0000.0000.000
110A150LYS10.8780.95837.5736.7326.7320.0000.0000.0000.000
111A151ARG10.7940.88840.9837.2297.2290.0000.0000.0000.000
112A152TYR00.0440.00243.0140.1230.1230.0000.0000.0000.000
113A153TYR00.038-0.00245.700-0.019-0.0190.0000.0000.0000.000
114A154PRO00.0220.02248.8020.1180.1180.0000.0000.0000.000
115A155ASN0-0.074-0.04751.5690.2100.2100.0000.0000.0000.000
116A156ASN0-0.003-0.00153.3500.0500.0500.0000.0000.0000.000
117A157ALA00.0430.02354.049-0.078-0.0780.0000.0000.0000.000
118A158LEU0-0.021-0.00256.0540.0630.0630.0000.0000.0000.000
119A159ALA00.0610.02555.021-0.095-0.0950.0000.0000.0000.000
120A160SER00.0060.01153.764-0.100-0.1000.0000.0000.0000.000
121A161HIS10.8030.88553.3485.3235.3230.0000.0000.0000.000
122A162VAL0-0.0250.00252.469-0.018-0.0180.0000.0000.0000.000
123A163LEU00.009-0.00549.723-0.118-0.1180.0000.0000.0000.000
124A164GLY00.0180.01848.686-0.124-0.1240.0000.0000.0000.000
125A165TYR0-0.018-0.02046.293-0.031-0.0310.0000.0000.0000.000
126A166VAL00.0290.01541.400-0.046-0.0460.0000.0000.0000.000
127A167GLY0-0.014-0.01641.9440.1370.1370.0000.0000.0000.000
128A168VAL00.0150.00937.589-0.145-0.1450.0000.0000.0000.000
129A169ALA00.0090.01235.7350.1720.1720.0000.0000.0000.000
130A170SER0-0.0120.00437.782-0.054-0.0540.0000.0000.0000.000
131A171LEU00.0750.00535.923-0.109-0.1090.0000.0000.0000.000
132A172GLN0-0.047-0.02036.756-0.209-0.2090.0000.0000.0000.000
133A173ASP-1-0.766-0.90037.866-7.628-7.6280.0000.0000.0000.000
134A174LEU0-0.052-0.01932.142-0.085-0.0850.0000.0000.0000.000
135A175LYS10.9230.97033.3378.0488.0480.0000.0000.0000.000
136A176ASP-1-0.968-0.97235.213-7.792-7.7920.0000.0000.0000.000
137A177ASP-1-0.936-0.98133.877-8.815-8.8150.0000.0000.0000.000
138A178GLU-1-0.901-0.94428.266-10.689-10.6890.0000.0000.0000.000
139A179GLU-1-0.891-0.95128.890-10.180-10.1800.0000.0000.0000.000
140A180ASN0-0.032-0.04330.5400.0820.0820.0000.0000.0000.000
141A181GLN0-0.037-0.01825.804-0.015-0.0150.0000.0000.0000.000
142A182TYR0-0.036-0.01223.653-0.065-0.0650.0000.0000.0000.000
143A183SER0-0.004-0.00628.828-0.133-0.1330.0000.0000.0000.000
144A184GLN0-0.003-0.00830.6030.1770.1770.0000.0000.0000.000
145A185ILE0-0.054-0.02234.3120.2820.2820.0000.0000.0000.000
146A186VAL00.0210.02936.720-0.063-0.0630.0000.0000.0000.000
147A187GLY00.004-0.00739.2030.1720.1720.0000.0000.0000.000
148A188LYS10.7890.91141.5387.3387.3380.0000.0000.0000.000
149A189THR0-0.004-0.01945.2510.0600.0600.0000.0000.0000.000
150A190GLY00.0420.01647.839-0.049-0.0490.0000.0000.0000.000
151A191ILE00.0640.04046.777-0.137-0.1370.0000.0000.0000.000
152A192GLU-1-0.742-0.82343.514-7.167-7.1670.0000.0000.0000.000
153A193LYS10.9120.96543.0706.5766.5760.0000.0000.0000.000
154A194GLU-1-0.956-0.98743.551-6.566-6.5660.0000.0000.0000.000
155A195TYR0-0.050-0.04443.153-0.112-0.1120.0000.0000.0000.000
156A196ASN00.0630.04037.612-0.017-0.0170.0000.0000.0000.000
157A197LYS10.9490.96436.4447.8397.8390.0000.0000.0000.000
158A198LEU0-0.0220.00136.727-0.169-0.1690.0000.0000.0000.000
159A199LEU0-0.011-0.00337.918-0.115-0.1150.0000.0000.0000.000
160A200GLN0-0.0100.01433.7340.0370.0370.0000.0000.0000.000
161A201GLY00.0220.02133.914-0.168-0.1680.0000.0000.0000.000
162A202LYS10.9270.96129.4929.4559.4550.0000.0000.0000.000
163A203VAL00.0070.00525.611-0.011-0.0110.0000.0000.0000.000
164A204GLY00.0100.01624.414-0.009-0.0090.0000.0000.0000.000
165A205TYR0-0.147-0.13417.3520.0710.0710.0000.0000.0000.000
166A206LYS10.9670.98017.54913.64113.6410.0000.0000.0000.000
167A207ILE0-0.0020.01411.893-0.257-0.2570.0000.0000.0000.000
168A208MET0-0.021-0.00612.5780.1650.1650.0000.0000.0000.000
169A209ARG10.9730.9806.15525.73925.7390.0000.0000.0000.000
170A210VAL00.0410.0298.9351.6381.6380.0000.0000.0000.000
171A211ASN0-0.017-0.0158.368-2.120-2.1200.0000.0000.0000.000
172A212ALA00.0690.0179.8240.2510.2510.0000.0000.0000.000
173A213LEU0-0.051-0.01111.6470.4770.4770.0000.0000.0000.000
174A214ASN0-0.021-0.01513.2910.1920.1920.0000.0000.0000.000
175A215GLN00.0120.01113.8250.7590.7590.0000.0000.0000.000
176A216GLU-1-0.909-0.96313.119-16.016-16.0160.0000.0000.0000.000
177A217LEU0-0.037-0.0218.891-0.017-0.0170.0000.0000.0000.000
178A218ALA0-0.014-0.00110.8480.8640.8640.0000.0000.0000.000
179A219THR0-0.009-0.01512.233-0.356-0.3560.0000.0000.0000.000
180A220LEU0-0.075-0.0478.427-0.417-0.4170.0000.0000.0000.000
181A221GLU-1-0.792-0.84712.431-16.192-16.1920.0000.0000.0000.000
182A222VAL0-0.036-0.03415.5640.0560.0560.0000.0000.0000.000
183A223VAL00.0160.03219.1400.2030.2030.0000.0000.0000.000
184A224LEU00.003-0.01622.072-0.008-0.0080.0000.0000.0000.000
185A225PRO00.0150.02725.2410.0050.0050.0000.0000.0000.000
186A226SER0-0.072-0.04627.9390.0920.0920.0000.0000.0000.000
187A227THR00.0390.00431.4760.0310.0310.0000.0000.0000.000
188A228ASN0-0.030-0.01233.8950.1780.1780.0000.0000.0000.000
189A229ASN00.0680.04933.8560.0310.0310.0000.0000.0000.000
190A230HIS0-0.022-0.00138.165-0.043-0.0430.0000.0000.0000.000
191A231LEU0-0.001-0.00841.723-0.009-0.0090.0000.0000.0000.000
192A232GLN00.0000.01944.8660.0010.0010.0000.0000.0000.000
193A233LEU0-0.039-0.03848.3990.0180.0180.0000.0000.0000.000
194A234SER0-0.014-0.03351.4520.0270.0270.0000.0000.0000.000
195A235LEU0-0.025-0.01054.3950.1120.1120.0000.0000.0000.000
196A236ASP-1-0.705-0.78756.247-5.136-5.1360.0000.0000.0000.000
197A237LYS10.9290.95655.3675.5665.5660.0000.0000.0000.000
198A238ARG10.8180.88758.3525.0555.0550.0000.0000.0000.000
199A239LEU00.0220.01361.9520.0770.0770.0000.0000.0000.000
200A240GLN00.0980.04058.5710.0500.0500.0000.0000.0000.000
201A241LYS10.9490.98758.9125.2085.2080.0000.0000.0000.000
202A242GLU-1-0.920-0.95362.975-4.446-4.4460.0000.0000.0000.000
203A243ALA0-0.023-0.02763.6860.0670.0670.0000.0000.0000.000
204A244ASP-1-0.847-0.93261.625-5.038-5.0380.0000.0000.0000.000
205A245LYS10.8930.96564.9274.4894.4890.0000.0000.0000.000
206A246LEU0-0.054-0.02768.1030.0870.0870.0000.0000.0000.000
207A247PHE0-0.109-0.05766.9370.0920.0920.0000.0000.0000.000
208A248GLU-1-0.864-0.91668.143-4.517-4.5170.0000.0000.0000.000
209A249ASN0-0.040-0.02469.149-0.049-0.0490.0000.0000.0000.000
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