FMO DATABASE

FMODB ID: 9QJR2

Calculation Name: 1VQO-V-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: V

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	65
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-344685.013516
FMO2-HF: Nuclear repulsion	319798.246741
FMO2-HF: Total energy	-24886.766775
FMO2-MP2: Total energy	-24959.964417

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(V:1:THR)

Summations of interaction energy for fragment #1(V:1:THR)

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.
-108.327	-103.609	13.664	-9.012	-9.372	-0.096

Interaction energy analysis for fragmet #1(V:1:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.741 / q_NPA : 0.863

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	V	3	LEU	0	0.058	0.062	3.149	2.683	5.082	0.016	-0.969	-1.446	-0.002
4	V	4	HIS	0	-0.113	-0.071	2.774	-27.096	-24.305	0.157	-1.683	-1.266	-0.019
5	V	5	VAL	0	-0.003	-0.025	5.224	3.502	3.545	-0.001	-0.002	-0.040	0.000
48	V	48	GLU	-1	-0.880	-0.972	1.874	-112.558	-113.572	13.459	-6.196	-6.251	-0.074
49	V	49	LEU	0	0.050	0.037	4.710	-3.631	-3.595	-0.001	-0.005	-0.030	0.000
52	V	52	ALA	0	-0.014	0.012	4.783	-0.109	-0.088	-0.001	-0.003	-0.016	0.000
55	V	55	ARG	1	0.912	0.966	3.031	63.913	64.355	0.035	-0.154	-0.323	-0.001
6	V	6	GLN	0	-0.038	-0.004	8.201	3.524	3.524	0.000	0.000	0.000	0.000
7	V	7	GLU	-1	-0.730	-0.869	7.032	-39.338	-39.338	0.000	0.000	0.000	0.000
8	V	8	ILE	0	-0.018	-0.012	6.819	0.944	0.944	0.000	0.000	0.000	0.000
9	V	9	ARG	1	0.824	0.898	10.705	23.091	23.091	0.000	0.000	0.000	0.000
10	V	10	ASP	-1	-0.910	-0.954	13.346	-20.312	-20.312	0.000	0.000	0.000	0.000
11	V	11	MET	0	-0.085	-0.016	10.482	1.041	1.041	0.000	0.000	0.000	0.000
12	V	12	THR	0	0.018	0.006	15.364	0.471	0.471	0.000	0.000	0.000	0.000
13	V	13	PRO	0	0.040	0.013	17.663	-0.769	-0.769	0.000	0.000	0.000	0.000
14	V	14	ALA	0	0.030	0.004	18.341	-0.560	-0.560	0.000	0.000	0.000	0.000
15	V	15	GLU	-1	-0.889	-0.937	15.891	-17.942	-17.942	0.000	0.000	0.000	0.000
16	V	16	ARG	1	0.787	0.881	13.730	17.539	17.539	0.000	0.000	0.000	0.000
17	V	17	GLU	-1	-0.967	-0.990	14.402	-16.397	-16.397	0.000	0.000	0.000	0.000
18	V	18	ALA	0	0.006	0.011	16.668	-0.148	-0.148	0.000	0.000	0.000	0.000
19	V	19	GLU	-1	-0.840	-0.927	9.715	-30.007	-30.007	0.000	0.000	0.000	0.000
20	V	20	LEU	0	-0.079	-0.039	12.080	-1.527	-1.527	0.000	0.000	0.000	0.000
21	V	21	ASP	-1	-0.843	-0.922	13.447	-17.248	-17.248	0.000	0.000	0.000	0.000
22	V	22	ASP	-1	-0.876	-0.918	13.297	-19.351	-19.351	0.000	0.000	0.000	0.000
23	V	23	LEU	0	-0.042	-0.034	7.461	-1.494	-1.494	0.000	0.000	0.000	0.000
24	V	24	LYS	1	0.793	0.882	11.147	17.863	17.863	0.000	0.000	0.000	0.000
25	V	25	THR	0	-0.020	-0.004	14.081	1.140	1.140	0.000	0.000	0.000	0.000
26	V	26	GLU	-1	-0.811	-0.895	8.734	-29.837	-29.837	0.000	0.000	0.000	0.000
27	V	27	LEU	0	-0.063	-0.035	10.821	0.453	0.453	0.000	0.000	0.000	0.000
28	V	28	LEU	0	-0.014	-0.013	12.474	0.949	0.949	0.000	0.000	0.000	0.000
29	V	29	ASN	0	0.004	-0.006	15.074	0.632	0.632	0.000	0.000	0.000	0.000
30	V	30	ALA	0	-0.003	0.000	12.093	0.666	0.666	0.000	0.000	0.000	0.000
31	V	31	ARG	1	0.930	0.955	14.192	19.785	19.785	0.000	0.000	0.000	0.000
32	V	32	ALA	0	0.007	0.017	16.749	0.824	0.824	0.000	0.000	0.000	0.000
33	V	33	VAL	0	-0.010	-0.005	16.599	0.788	0.788	0.000	0.000	0.000	0.000
34	V	34	GLN	0	-0.056	-0.026	14.743	0.686	0.686	0.000	0.000	0.000	0.000
35	V	35	ALA	0	-0.049	-0.025	18.381	0.643	0.643	0.000	0.000	0.000	0.000
36	V	36	ALA	0	-0.042	-0.014	21.546	0.659	0.659	0.000	0.000	0.000	0.000
37	V	37	GLY	0	-0.014	0.002	21.615	0.429	0.429	0.000	0.000	0.000	0.000
38	V	38	GLY	0	-0.031	-0.015	20.094	0.224	0.224	0.000	0.000	0.000	0.000
39	V	39	ALA	0	0.067	0.016	18.352	-0.626	-0.626	0.000	0.000	0.000	0.000
40	V	40	PRO	0	-0.059	-0.014	16.381	-0.466	-0.466	0.000	0.000	0.000	0.000
41	V	41	GLU	-1	-0.868	-0.933	13.081	-19.126	-19.126	0.000	0.000	0.000	0.000
42	V	42	ASN	0	0.007	-0.010	8.261	-0.417	-0.417	0.000	0.000	0.000	0.000
43	V	43	PRO	0	0.029	0.006	8.469	-2.869	-2.869	0.000	0.000	0.000	0.000
44	V	44	GLY	0	-0.003	0.007	5.483	-0.841	-0.841	0.000	0.000	0.000	0.000
45	V	45	ARG	1	0.924	0.936	5.084	26.742	26.742	0.000	0.000	0.000	0.000
46	V	46	ILE	0	0.036	0.036	6.194	-1.751	-1.751	0.000	0.000	0.000	0.000
47	V	47	LYS	1	0.911	0.958	7.229	33.131	33.131	0.000	0.000	0.000	0.000
50	V	50	ARG	1	0.942	0.977	7.125	25.784	25.784	0.000	0.000	0.000	0.000
51	V	51	LYS	1	0.920	0.958	5.255	43.402	43.402	0.000	0.000	0.000	0.000
53	V	53	ILE	0	0.062	0.033	6.407	3.343	3.343	0.000	0.000	0.000	0.000
54	V	54	ALA	0	-0.033	-0.020	9.822	2.044	2.044	0.000	0.000	0.000	0.000
56	V	56	ILE	0	0.065	0.043	9.206	1.655	1.655	0.000	0.000	0.000	0.000
57	V	57	LYS	1	0.952	0.974	11.306	20.765	20.765	0.000	0.000	0.000	0.000
58	V	58	THR	0	-0.088	-0.043	12.144	1.561	1.561	0.000	0.000	0.000	0.000
59	V	59	ILE	0	-0.023	-0.006	11.210	0.966	0.966	0.000	0.000	0.000	0.000
60	V	60	GLN	0	0.047	0.017	14.165	0.139	0.139	0.000	0.000	0.000	0.000
61	V	61	GLY	0	-0.032	-0.002	16.824	1.085	1.085	0.000	0.000	0.000	0.000
62	V	62	GLU	-1	-0.912	-0.947	14.743	-20.122	-20.122	0.000	0.000	0.000	0.000
63	V	63	GLU	-1	-0.931	-0.975	16.731	-17.002	-17.002	0.000	0.000	0.000	0.000
64	V	64	GLY	0	-0.096	-0.031	19.591	0.785	0.785	0.000	0.000	0.000	0.000
65	V	65	ASP	-2	-1.755	-1.885	18.439	-30.634	-30.634	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(V:1:THR)