FMO DATABASE

FMODB ID: N65LQ

Calculation Name: 1VQO-Z-Xray549

Preferred Name:

Target Type:

Ligand 3-letter code: PPU | 1MA | PSU | OMG | UR3 | OMU | CD | MG | SR | CL | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VQO

Chain ID: Z

ChEMBL ID:

UniProt ID: P60617

Base Structure: X-ray

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	73
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-412683.981304
FMO2-HF: Nuclear repulsion	382575.729767
FMO2-HF: Total energy	-30108.251538
FMO2-MP2: Total energy	-30192.634787

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(Z:10:ARG)

Summations of interaction energy for fragment #1(Z:10: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.
154.652	159.053	2.776	-2.304	-4.871	-0.019

Interaction energy analysis for fragmet #1(Z:10:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.900 / q_NPA : 1.948

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	Z	12	GLY	0	-0.015	0.009	2.747	10.476	13.299	0.195	-1.304	-1.714	-0.003
4	Z	13	ARG	1	0.910	0.941	4.247	85.391	85.804	0.001	-0.068	-0.346	0.000
15	Z	24	ARG	1	0.847	0.936	5.067	46.373	46.540	-0.001	-0.006	-0.159	0.000
18	Z	27	ALA	0	-0.051	-0.032	2.339	-8.622	-7.927	2.586	-1.139	-2.142	-0.013
19	Z	28	GLU	-1	-0.837	-0.900	3.175	-64.634	-64.567	-0.006	0.358	-0.418	-0.002
21	Z	30	GLU	-1	-0.849	-0.925	3.788	-81.659	-81.423	0.001	-0.145	-0.092	-0.001
5	Z	14	PHE	0	-0.007	-0.021	6.415	6.638	6.638	0.000	0.000	0.000	0.000
6	Z	15	GLY	0	0.023	0.017	7.308	6.089	6.089	0.000	0.000	0.000	0.000
7	Z	16	ALA	0	-0.011	-0.011	8.223	-3.918	-3.918	0.000	0.000	0.000	0.000
8	Z	17	ARG	1	0.967	0.991	10.496	48.916	48.916	0.000	0.000	0.000	0.000
9	Z	18	TYR	0	0.047	0.011	10.131	-4.987	-4.987	0.000	0.000	0.000	0.000
10	Z	19	GLY	0	0.051	0.045	12.131	1.366	1.366	0.000	0.000	0.000	0.000
11	Z	20	ARG	1	0.961	0.963	8.659	40.783	40.783	0.000	0.000	0.000	0.000
12	Z	21	VAL	0	0.066	0.029	8.580	-5.312	-5.312	0.000	0.000	0.000	0.000
13	Z	22	SER	0	0.045	0.030	9.779	-1.744	-1.744	0.000	0.000	0.000	0.000
14	Z	23	ARG	1	0.932	0.971	6.005	61.931	61.931	0.000	0.000	0.000	0.000
16	Z	25	ARG	1	1.010	0.999	6.019	37.693	37.693	0.000	0.000	0.000	0.000
17	Z	26	VAL	0	0.016	0.019	4.963	0.798	0.798	0.000	0.000	0.000	0.000
20	Z	29	ILE	0	0.002	-0.002	6.392	3.471	3.471	0.000	0.000	0.000	0.000
22	Z	31	SER	0	-0.031	0.005	5.038	-3.025	-3.025	0.000	0.000	0.000	0.000
23	Z	32	GLU	-1	-0.759	-0.846	6.214	-37.907	-37.907	0.000	0.000	0.000	0.000
24	Z	33	MET	0	-0.111	-0.046	8.206	4.339	4.339	0.000	0.000	0.000	0.000
25	Z	34	ASN	0	-0.097	-0.075	5.766	6.428	6.428	0.000	0.000	0.000	0.000
26	Z	35	GLU	-1	-0.915	-0.941	9.051	-49.224	-49.224	0.000	0.000	0.000	0.000
27	Z	36	ASP	-1	-0.892	-0.925	11.153	-37.560	-37.560	0.000	0.000	0.000	0.000
28	Z	37	HIS	1	0.766	0.844	12.591	40.395	40.395	0.000	0.000	0.000	0.000
29	Z	38	ALA	0	0.075	0.055	17.253	0.740	0.740	0.000	0.000	0.000	0.000
30	Z	39	CYS	0	-0.108	-0.016	21.027	0.331	0.331	0.000	0.000	0.000	0.000
31	Z	40	PRO	0	-0.030	-0.022	22.531	0.661	0.661	0.000	0.000	0.000	0.000
32	Z	41	ASN	0	-0.011	-0.023	25.705	1.146	1.146	0.000	0.000	0.000	0.000
33	Z	42	CYS	0	-0.027	-0.019	25.807	0.286	0.286	0.000	0.000	0.000	0.000
34	Z	43	GLY	0	0.046	0.023	26.111	0.180	0.180	0.000	0.000	0.000	0.000
35	Z	44	GLU	-1	-0.866	-0.952	22.470	-23.736	-23.736	0.000	0.000	0.000	0.000
36	Z	45	ASP	-1	-0.902	-0.954	17.799	-29.734	-29.734	0.000	0.000	0.000	0.000
37	Z	46	ARG	1	0.937	0.960	18.181	25.564	25.564	0.000	0.000	0.000	0.000
38	Z	47	VAL	0	-0.080	-0.021	17.539	0.525	0.525	0.000	0.000	0.000	0.000
39	Z	48	ASP	-1	-0.810	-0.880	14.588	-37.976	-37.976	0.000	0.000	0.000	0.000
40	Z	49	ARG	1	0.842	0.907	12.219	40.819	40.819	0.000	0.000	0.000	0.000
41	Z	50	GLN	0	-0.005	-0.015	15.068	-0.975	-0.975	0.000	0.000	0.000	0.000
42	Z	51	GLY	0	0.013	-0.001	16.492	0.443	0.443	0.000	0.000	0.000	0.000
43	Z	52	THR	0	-0.060	-0.046	16.229	-1.655	-1.655	0.000	0.000	0.000	0.000
44	Z	53	GLY	0	0.025	0.026	17.082	1.445	1.445	0.000	0.000	0.000	0.000
45	Z	54	ILE	0	-0.044	-0.009	18.300	1.458	1.458	0.000	0.000	0.000	0.000
46	Z	55	TRP	0	-0.021	-0.012	12.810	-2.607	-2.607	0.000	0.000	0.000	0.000
47	Z	56	GLN	0	0.016	-0.009	18.893	2.415	2.415	0.000	0.000	0.000	0.000
48	Z	57	CYS	0	-0.018	0.017	19.610	-1.372	-1.372	0.000	0.000	0.000	0.000
49	Z	58	SER	0	0.027	0.023	18.586	1.625	1.625	0.000	0.000	0.000	0.000
50	Z	59	TYR	0	-0.058	-0.036	21.456	0.284	0.284	0.000	0.000	0.000	0.000
51	Z	60	CYS	0	-0.007	-0.006	24.342	0.718	0.718	0.000	0.000	0.000	0.000
52	Z	61	ASP	-1	-0.886	-0.932	24.969	-21.812	-21.812	0.000	0.000	0.000	0.000
53	Z	62	TYR	0	-0.003	-0.006	24.809	0.242	0.242	0.000	0.000	0.000	0.000
54	Z	63	LYS	1	0.956	0.983	23.163	22.199	22.199	0.000	0.000	0.000	0.000
55	Z	64	PHE	0	-0.024	-0.016	20.858	0.793	0.793	0.000	0.000	0.000	0.000
56	Z	65	THR	0	0.015	0.001	22.292	-0.944	-0.944	0.000	0.000	0.000	0.000
57	Z	66	GLY	0	0.041	0.018	19.970	0.231	0.231	0.000	0.000	0.000	0.000
58	Z	67	GLY	0	-0.020	-0.004	18.137	0.569	0.569	0.000	0.000	0.000	0.000
59	Z	68	SER	0	-0.010	-0.017	15.919	-0.299	-0.299	0.000	0.000	0.000	0.000
60	Z	69	TYR	0	-0.014	-0.028	11.303	-1.047	-1.047	0.000	0.000	0.000	0.000
61	Z	70	LYS	1	0.883	0.936	12.274	36.529	36.529	0.000	0.000	0.000	0.000
62	Z	71	PRO	0	0.071	0.053	14.983	1.471	1.471	0.000	0.000	0.000	0.000
63	Z	72	GLU	-1	-0.728	-0.866	17.802	-24.696	-24.696	0.000	0.000	0.000	0.000
64	Z	73	THR	0	-0.012	-0.014	18.690	-1.161	-1.161	0.000	0.000	0.000	0.000
65	Z	74	PRO	0	0.026	-0.001	19.916	0.847	0.847	0.000	0.000	0.000	0.000
66	Z	75	GLY	0	0.038	0.035	23.085	0.907	0.907	0.000	0.000	0.000	0.000
67	Z	76	GLY	0	0.037	0.012	24.223	0.842	0.842	0.000	0.000	0.000	0.000
68	Z	77	LYS	1	0.843	0.910	20.542	28.564	28.564	0.000	0.000	0.000	0.000
69	Z	78	THR	0	-0.057	-0.029	26.187	0.609	0.609	0.000	0.000	0.000	0.000
70	Z	79	VAL	0	0.011	-0.002	28.939	0.538	0.538	0.000	0.000	0.000	0.000
71	Z	80	ARG	1	0.844	0.916	24.735	23.371	23.371	0.000	0.000	0.000	0.000
72	Z	81	ARG	1	0.863	0.946	29.984	20.582	20.582	0.000	0.000	0.000	0.000
73	Z	82	SER	-1	-0.884	-0.924	33.568	-16.763	-16.763	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(Z:10:ARG)