FMO DATABASE

FMODB ID: Q48QY

Calculation Name: 2VQG-E-Xray549

Preferred Name:

Target Type:

Ligand Name: 3,6,9,12,15,18,21,24,27-nonaoxaheptatriacontan-1-ol | cacodylate ion | (4r)-2-methylpentane-2,4-diol | acetate ion | zinc ion

Ligand 3-letter code: GVT | CAC | MRD | ACT | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2VQG

Chain ID: E

ChEMBL ID:

UniProt ID: Q8NRS3

Base Structure: X-ray

Registration Date: 2025-10-12

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	75
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-416731.946503
FMO2-HF: Nuclear repulsion	387948.088657
FMO2-HF: Total energy	-28783.857845
FMO2-MP2: Total energy	-28867.763288

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(E:14:SER)

Summations of interaction energy for fragment #1(E:14:SER)

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.
-71.214	-68.01	0.044	-1.23	-2.017	-0.005

Interaction energy analysis for fragmet #1(E:14:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.894 / q_NPA : 0.931

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	E	16	GLN	0	-0.004	0.005	3.495	7.878	9.872	-0.009	-0.825	-1.159	-0.003
4	E	17	TYR	0	0.037	0.018	3.098	4.075	5.285	0.053	-0.405	-0.858	-0.002
5	E	18	ASN	0	-0.016	-0.007	5.405	4.925	4.925	0.000	0.000	0.000	0.000
6	E	19	TRP	0	0.095	0.020	7.914	1.459	1.459	0.000	0.000	0.000	0.000
7	E	20	VAL	0	-0.010	0.014	11.355	1.607	1.607	0.000	0.000	0.000	0.000
8	E	21	ALA	0	-0.003	-0.007	9.325	1.399	1.399	0.000	0.000	0.000	0.000
9	E	22	CYS	0	-0.110	-0.059	7.690	-3.742	-3.742	0.000	0.000	0.000	0.000
10	E	23	GLY	0	0.080	0.046	11.448	1.436	1.436	0.000	0.000	0.000	0.000
11	E	24	ILE	0	-0.061	-0.031	14.437	1.387	1.387	0.000	0.000	0.000	0.000
12	E	25	LEU	0	-0.018	0.000	11.521	1.016	1.016	0.000	0.000	0.000	0.000
13	E	26	GLU	-1	-0.821	-0.904	14.890	-16.042	-16.042	0.000	0.000	0.000	0.000
14	E	27	GLY	0	-0.009	-0.008	16.883	1.088	1.088	0.000	0.000	0.000	0.000
15	E	28	GLY	0	-0.012	-0.011	18.472	0.887	0.887	0.000	0.000	0.000	0.000
16	E	29	LEU	0	0.029	0.006	15.968	0.736	0.736	0.000	0.000	0.000	0.000
17	E	30	LYS	1	0.894	0.936	20.025	15.496	15.496	0.000	0.000	0.000	0.000
18	E	31	ALA	0	-0.056	-0.025	22.637	0.679	0.679	0.000	0.000	0.000	0.000
19	E	32	ALA	0	-0.016	-0.005	22.581	0.545	0.545	0.000	0.000	0.000	0.000
20	E	33	GLY	0	-0.047	-0.019	24.508	0.437	0.437	0.000	0.000	0.000	0.000
21	E	34	VAL	0	-0.038	-0.029	21.134	0.356	0.356	0.000	0.000	0.000	0.000
22	E	35	LEU	0	-0.041	0.003	17.738	-0.195	-0.195	0.000	0.000	0.000	0.000
23	E	36	GLU	-1	-0.953	-0.975	21.529	-11.411	-11.411	0.000	0.000	0.000	0.000
24	E	37	GLU	-1	-0.938	-0.973	21.965	-14.293	-14.293	0.000	0.000	0.000	0.000
25	E	38	GLY	0	-0.029	-0.021	22.439	0.389	0.389	0.000	0.000	0.000	0.000
26	E	39	GLN	0	0.020	0.011	20.877	-0.439	-0.439	0.000	0.000	0.000	0.000
27	E	40	TYR	0	-0.009	-0.029	19.844	-0.644	-0.644	0.000	0.000	0.000	0.000
28	E	41	ASN	0	-0.057	-0.047	15.437	0.717	0.717	0.000	0.000	0.000	0.000
29	E	42	ARG	1	0.947	0.969	18.317	13.492	13.492	0.000	0.000	0.000	0.000
30	E	43	GLU	-1	-0.823	-0.907	21.689	-12.457	-12.457	0.000	0.000	0.000	0.000
31	E	44	LEU	0	-0.004	0.008	16.966	0.127	0.127	0.000	0.000	0.000	0.000
32	E	45	ALA	0	-0.014	-0.012	19.391	0.058	0.058	0.000	0.000	0.000	0.000
33	E	46	GLU	-1	-0.908	-0.963	20.739	-11.689	-11.689	0.000	0.000	0.000	0.000
34	E	47	ALA	0	-0.012	-0.004	23.475	0.420	0.420	0.000	0.000	0.000	0.000
35	E	48	ILE	0	-0.057	-0.042	18.215	0.200	0.200	0.000	0.000	0.000	0.000
36	E	49	ALA	0	0.036	0.018	22.546	0.291	0.291	0.000	0.000	0.000	0.000
37	E	50	ALA	0	0.031	0.025	24.488	0.366	0.366	0.000	0.000	0.000	0.000
38	E	51	LYS	1	0.822	0.919	24.983	11.768	11.768	0.000	0.000	0.000	0.000
39	E	52	GLY	0	-0.020	0.005	25.310	0.108	0.108	0.000	0.000	0.000	0.000
40	E	53	GLU	-1	-0.969	-0.975	26.189	-10.077	-10.077	0.000	0.000	0.000	0.000
41	E	54	GLY	0	0.012	-0.012	29.650	0.128	0.128	0.000	0.000	0.000	0.000
42	E	55	PHE	0	-0.048	-0.015	32.540	0.113	0.113	0.000	0.000	0.000	0.000
43	E	56	TRP	0	0.023	-0.007	30.491	0.178	0.178	0.000	0.000	0.000	0.000
44	E	57	THR	0	0.064	0.040	28.186	0.123	0.123	0.000	0.000	0.000	0.000
45	E	58	THR	0	-0.032	-0.011	30.924	0.186	0.186	0.000	0.000	0.000	0.000
46	E	59	GLN	0	-0.078	-0.034	34.571	0.361	0.361	0.000	0.000	0.000	0.000
47	E	60	PHE	0	-0.021	-0.013	32.328	0.196	0.196	0.000	0.000	0.000	0.000
48	E	61	PRO	0	0.057	0.023	31.477	-0.334	-0.334	0.000	0.000	0.000	0.000
49	E	62	GLN	0	0.002	0.010	27.537	-0.004	-0.004	0.000	0.000	0.000	0.000
50	E	63	ILE	0	-0.024	-0.021	27.076	-0.437	-0.437	0.000	0.000	0.000	0.000
51	E	64	GLY	0	0.016	0.006	26.844	-0.303	-0.303	0.000	0.000	0.000	0.000
52	E	65	ASP	-1	-0.891	-0.940	25.768	-12.469	-12.469	0.000	0.000	0.000	0.000
53	E	66	TRP	0	0.008	0.001	20.819	-0.619	-0.619	0.000	0.000	0.000	0.000
54	E	67	ASN	0	-0.049	-0.041	21.930	-1.062	-1.062	0.000	0.000	0.000	0.000
55	E	68	GLU	-1	-0.927	-0.958	22.183	-12.189	-12.189	0.000	0.000	0.000	0.000
56	E	69	ASP	-1	-0.897	-0.943	19.673	-15.198	-15.198	0.000	0.000	0.000	0.000
57	E	70	GLN	0	-0.111	-0.071	16.825	-2.074	-2.074	0.000	0.000	0.000	0.000
58	E	71	ALA	0	-0.018	0.001	17.298	-1.066	-1.066	0.000	0.000	0.000	0.000
59	E	72	ALA	0	0.054	0.025	17.953	-0.698	-0.698	0.000	0.000	0.000	0.000
60	E	73	ALA	0	0.015	0.007	13.840	-1.290	-1.290	0.000	0.000	0.000	0.000
61	E	74	LEU	0	-0.095	-0.051	12.870	-2.422	-2.422	0.000	0.000	0.000	0.000
62	E	75	ALA	0	0.046	0.031	14.027	-1.103	-1.103	0.000	0.000	0.000	0.000
63	E	76	ASP	-1	-0.827	-0.901	11.755	-22.204	-22.204	0.000	0.000	0.000	0.000
64	E	77	ARG	1	0.847	0.935	8.970	21.363	21.363	0.000	0.000	0.000	0.000
65	E	78	ALA	0	0.045	0.011	10.054	-2.248	-2.248	0.000	0.000	0.000	0.000
66	E	79	GLN	0	0.048	0.034	12.215	0.708	0.708	0.000	0.000	0.000	0.000
67	E	80	THR	0	-0.099	-0.051	5.803	-1.523	-1.523	0.000	0.000	0.000	0.000
68	E	82	GLY	0	-0.031	-0.003	9.377	1.204	1.204	0.000	0.000	0.000	0.000
69	E	83	LEU	0	-0.053	-0.027	12.000	1.512	1.512	0.000	0.000	0.000	0.000
70	E	84	VAL	0	0.024	0.023	14.718	1.138	1.138	0.000	0.000	0.000	0.000
71	E	85	LYS	1	0.838	0.935	15.350	12.432	12.432	0.000	0.000	0.000	0.000
72	E	86	ALA	0	-0.012	-0.013	15.260	-0.126	-0.126	0.000	0.000	0.000	0.000
73	E	87	ASP	-1	-0.779	-0.894	16.793	-14.218	-14.218	0.000	0.000	0.000	0.000
74	E	88	THR	0	-0.148	-0.079	19.895	0.006	0.006	0.000	0.000	0.000	0.000
75	E	89	TYR	-1	-0.902	-0.930	23.133	-11.628	-11.628	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:14:SER)