FMO DATABASE

FMODB ID: 9RL32

Calculation Name: 2GVA-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2GVA

Chain ID: A

ChEMBL ID:

UniProt ID: P69544

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	87
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-547643.658813
FMO2-HF: Nuclear repulsion	513842.473425
FMO2-HF: Total energy	-33801.185388
FMO2-MP2: Total energy	-33899.76038

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:MET)

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

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.
31.662	31.479	11.166	-3.236	-7.745	-0.013

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.855 / q_NPA : 0.928

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 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	LYS	1	0.999	0.995	2.910	49.660	52.574	0.210	-1.002	-2.121	-0.002
4	A	4	VAL	0	0.025	0.008	4.254	2.673	2.849	0.003	-0.035	-0.145	0.000
62	A	62	THR	0	-0.060	-0.044	2.183	-5.878	-10.239	10.954	-2.027	-4.566	-0.011
63	A	63	VAL	0	0.019	0.004	3.980	4.779	5.073	-0.001	-0.041	-0.252	0.000
64	A	64	HIS	0	0.011	0.006	4.396	-8.085	-7.940	-0.001	-0.019	-0.125	0.000
84	A	84	VAL	0	-0.014	-0.012	4.629	2.350	2.421	-0.001	-0.002	-0.067	0.000
86	A	86	ALA	0	-0.081	-0.056	4.636	-2.702	-2.506	0.001	-0.033	-0.164	0.000
87	A	87	LYS	0	0.024	0.030	4.007	-5.842	-5.460	0.001	-0.077	-0.305	0.000
5	A	5	GLU	-1	-0.835	-0.913	7.564	-22.425	-22.425	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.041	0.004	10.747	0.784	0.784	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.876	0.934	13.579	19.999	19.999	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.040	0.018	16.770	0.142	0.142	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.005	-0.022	19.810	0.164	0.164	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.016	0.014	17.057	0.664	0.664	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.007	0.003	17.979	-0.461	-0.461	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.022	-0.021	19.055	0.467	0.467	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.000	0.002	19.813	-0.382	-0.382	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.048	-0.025	21.394	0.590	0.590	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.027	0.013	23.997	-0.323	-0.323	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.941	0.973	25.654	11.019	11.019	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.000	0.004	27.268	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.061	0.031	27.520	-0.187	-0.187	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.021	-0.005	28.590	0.301	0.301	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.058	-0.008	26.486	-0.085	-0.085	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.986	0.966	27.642	9.616	9.616	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.005	-0.003	30.164	0.361	0.361	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.006	0.030	32.717	0.217	0.217	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.992	0.982	29.081	10.073	10.073	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.006	0.011	31.205	-0.309	-0.309	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.032	-0.025	23.394	-0.136	-0.136	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.009	-0.007	27.758	-0.104	-0.104	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.007	0.009	20.225	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.033	0.020	21.061	0.515	0.515	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.915	-0.965	19.646	-13.786	-13.786	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.027	0.006	15.624	-0.227	-0.227	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.033	-0.022	16.250	-0.072	-0.072	0.000	0.000	0.000	0.000
33	A	33	CYS	0	-0.048	-0.005	11.360	-0.477	-0.477	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.029	0.011	12.458	0.799	0.799	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.016	0.011	7.999	-2.107	-2.107	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.788	-0.904	8.795	-24.687	-24.687	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.088	-0.041	5.348	-1.086	-1.086	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.007	0.000	7.388	-0.607	-0.607	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.077	-0.044	10.281	2.079	2.079	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.880	-0.937	12.664	-20.243	-20.243	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.053	-0.009	13.739	0.742	0.742	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.037	0.033	13.416	-0.585	-0.585	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.033	-0.023	13.025	1.674	1.674	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.075	-0.028	13.917	-1.060	-1.060	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.002	0.006	11.852	0.767	0.767	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.927	0.949	15.136	14.367	14.367	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.024	-0.016	12.076	-1.036	-1.036	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.002	-0.008	15.146	0.870	0.870	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.039	-0.016	15.433	-1.064	-1.064	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.894	-0.945	17.245	-14.101	-14.101	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.951	-0.967	19.162	-10.841	-10.841	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.018	0.009	22.241	0.020	0.020	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.057	-0.020	13.253	-0.052	-0.052	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.029	0.013	16.966	0.244	0.244	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.026	-0.014	16.787	-0.728	-0.728	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.035	-0.021	11.287	-0.514	-0.514	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.113	0.057	14.353	0.430	0.430	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.004	0.001	14.015	-1.138	-1.138	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.038	0.016	12.470	0.423	0.423	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.039	0.012	7.541	-0.983	-0.983	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.066	-0.033	7.000	0.500	0.500	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.028	0.007	6.236	2.280	2.280	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.037	-0.027	8.452	2.759	2.759	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.060	-0.025	10.973	1.485	1.485	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.017	-0.014	7.099	0.454	0.454	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.858	0.932	12.559	16.049	16.049	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.049	0.019	14.929	-0.570	-0.570	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.039	0.012	17.276	0.771	0.771	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.003	-0.008	20.410	-0.383	-0.383	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.038	0.005	21.380	-0.332	-0.332	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.002	0.023	20.454	0.192	0.192	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.029	-0.002	17.320	-0.791	-0.791	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.041	-0.017	10.805	0.110	0.110	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.020	-0.012	14.418	-0.053	-0.053	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.023	-0.013	10.772	-0.277	-0.277	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.843	-0.916	13.680	-14.538	-14.538	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.952	0.966	14.743	16.060	16.060	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.024	0.024	10.098	-0.355	-0.355	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.988	1.012	10.093	19.706	19.706	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.017	0.015	7.508	-3.085	-3.085	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.053	0.021	6.092	-2.778	-2.778	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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