FMO DATABASE

FMODB ID: 2G62R

Calculation Name: 1V31-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V31

Chain ID: A

ChEMBL ID:

UniProt ID: Q9FMT4

Base Structure: SolutionNMR

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	93
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-600480.576542
FMO2-HF: Nuclear repulsion	565136.388042
FMO2-HF: Total energy	-35344.1885
FMO2-MP2: Total energy	-35447.28956

3D Structure Molmil

Snapshot

Ligand structure

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/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:1:GLY)

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.
17.243	18.63	-0.015	-0.613	-0.759	-0.003

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.914

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

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

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].
3	A	3	SER	0	0.060	0.031	3.844	5.998	7.235	-0.014	-0.607	-0.616	-0.003
4	A	4	GLY	0	-0.022	-0.013	4.907	-5.616	-5.466	-0.001	-0.006	-0.143	0.000
5	A	5	SER	0	-0.010	-0.005	7.130	1.589	1.589	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.024	-0.011	7.412	0.621	0.621	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.043	0.027	9.554	0.655	0.655	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.015	-0.005	13.160	1.183	1.183	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.018	-0.006	13.182	-1.266	-1.266	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.862	-0.926	12.829	-22.307	-22.307	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.903	0.926	14.848	15.462	15.462	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.003	-0.008	14.666	-0.735	-0.735	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.984	0.994	20.176	12.025	12.025	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.003	0.002	23.623	-0.248	-0.248	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.013	-0.002	25.936	0.339	0.339	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.041	-0.002	28.117	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.006	0.013	31.224	0.215	0.215	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.003	-0.006	25.305	0.117	0.117	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.047	-0.012	29.550	-0.097	-0.097	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.861	-0.932	31.334	-8.544	-8.544	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.129	-0.059	31.215	0.199	0.199	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.075	-0.038	28.083	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.025	0.020	32.220	0.181	0.181	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.054	-0.013	26.316	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.900	-0.967	28.199	-10.292	-10.292	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.016	-0.020	22.686	-0.447	-0.447	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.857	-0.900	22.944	-12.359	-12.359	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.046	0.005	18.278	-0.400	-0.400	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.992	0.990	14.460	19.176	19.176	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.015	-0.011	17.446	0.634	0.634	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.891	0.937	20.347	13.640	13.640	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.079	0.051	21.762	0.633	0.633	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.033	-0.011	19.842	0.429	0.429	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.015	0.004	24.155	0.523	0.523	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.019	0.011	26.169	0.504	0.504	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.038	0.017	26.319	0.466	0.466	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.052	-0.045	24.455	0.398	0.398	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.019	-0.001	29.971	0.282	0.282	0.000	0.000	0.000	0.000
39	A	39	TYR	0	0.080	0.037	32.056	0.321	0.321	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.014	0.002	32.061	0.328	0.328	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.865	0.930	31.978	9.708	9.708	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.025	-0.007	36.103	0.276	0.276	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.834	0.915	37.086	8.086	8.086	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.889	0.947	39.201	7.273	7.273	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.042	0.033	36.295	0.089	0.089	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.029	-0.009	35.380	-0.383	-0.383	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.004	0.000	36.119	0.307	0.307	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.014	-0.004	37.769	-0.123	-0.123	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.036	-0.018	39.647	0.146	0.146	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.879	-0.934	34.437	-8.985	-8.985	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.037	0.022	34.318	-0.156	-0.156	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.005	-0.020	30.036	-0.403	-0.403	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.057	-0.032	30.428	-0.442	-0.442	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.021	-0.005	29.099	0.117	0.117	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.046	0.028	34.296	-0.127	-0.127	0.000	0.000	0.000	0.000
56	A	56	CYS	0	-0.049	-0.022	35.578	-0.142	-0.142	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.786	-0.895	36.706	-7.780	-7.780	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.032	0.007	37.907	0.197	0.197	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.028	0.019	35.299	-0.120	-0.120	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.015	-0.001	31.357	-0.211	-0.211	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.011	0.008	32.661	-0.217	-0.217	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.951	0.970	33.802	8.575	8.575	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.020	0.016	27.967	-0.202	-0.202	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.015	-0.027	26.339	-0.375	-0.375	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.010	0.014	30.328	-0.102	-0.102	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.902	-0.952	30.880	-9.786	-9.786	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.890	-0.950	34.344	-8.151	-8.151	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.941	0.962	34.056	9.061	9.061	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.031	-0.003	26.895	-0.257	-0.257	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.967	0.987	27.383	10.922	10.922	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.032	0.007	27.357	-0.353	-0.353	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.007	-0.002	23.286	-0.314	-0.314	0.000	0.000	0.000	0.000
73	A	73	MET	0	0.004	-0.001	22.735	-0.752	-0.752	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.063	0.048	23.682	-0.313	-0.313	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.016	0.002	18.407	-0.508	-0.508	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.064	-0.031	19.314	-0.404	-0.404	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.892	0.961	20.576	11.285	11.285	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.032	-0.001	21.266	0.179	0.179	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.026	-0.010	18.109	0.216	0.216	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.018	0.011	19.951	-0.228	-0.228	0.000	0.000	0.000	0.000
81	A	81	HIS	0	0.019	0.012	21.914	0.216	0.216	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.107	-0.029	18.593	0.175	0.175	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.040	0.027	20.032	-0.456	-0.456	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.011	0.005	17.698	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.029	-0.009	18.780	0.811	0.811	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.003	0.000	21.020	-0.515	-0.515	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.027	0.019	19.417	0.136	0.136	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.025	-0.020	21.449	0.806	0.806	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.012	0.002	22.753	-0.165	-0.165	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.008	0.010	22.185	-0.038	-0.038	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.020	-0.025	17.792	-0.909	-0.909	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.097	-0.058	17.312	1.118	1.118	0.000	0.000	0.000	0.000
93	A	93	GLY	-1	-0.888	-0.917	12.997	-23.133	-23.133	0.000	0.000	0.000	0.000

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