FMO DATABASE

FMODB ID: 52VMZ

Calculation Name: 3QHS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QHS

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6X3

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-396810.940314
FMO2-HF: Nuclear repulsion	370516.145894
FMO2-HF: Total energy	-26294.79442
FMO2-MP2: Total energy	-26373.077599

3D Structure

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:5:GLN)

Summations of interaction energy for fragment #1(A:5:GLN)

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.
-5.091	-2.141	1.354	-1.631	-2.672	-0.015

Interaction energy analysis for fragmet #1(A:5:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.011

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	7	LEU	0	0.094	0.029	2.436	-5.703	-3.119	1.357	-1.622	-2.319	-0.015
4	A	8	GLN	0	-0.002	-0.014	5.112	0.055	0.158	-0.001	-0.004	-0.098	0.000
5	A	9	ASP	-1	-0.819	-0.909	5.184	4.607	4.744	-0.001	0.000	-0.135	0.000
6	A	10	PRO	0	-0.007	-0.008	4.549	-0.599	-0.473	-0.001	-0.005	-0.120	0.000
7	A	11	PHE	0	0.010	0.011	7.365	-0.200	-0.200	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.024	0.014	9.949	-0.128	-0.128	0.000	0.000	0.000	0.000
9	A	13	ASN	0	0.016	0.007	8.635	-0.443	-0.443	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.022	-0.010	11.399	-0.141	-0.141	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.002	0.002	13.221	-0.056	-0.056	0.000	0.000	0.000	0.000
12	A	16	ARG	1	0.878	0.946	12.971	-0.918	-0.918	0.000	0.000	0.000	0.000
13	A	17	ARG	1	0.844	0.919	12.864	-0.185	-0.185	0.000	0.000	0.000	0.000
14	A	18	GLU	-1	-0.894	-0.937	16.999	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.887	0.956	19.314	-0.290	-0.290	0.000	0.000	0.000	0.000
16	A	20	VAL	0	-0.027	-0.001	18.517	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	21	PRO	0	-0.019	-0.012	20.900	0.038	0.038	0.000	0.000	0.000	0.000
18	A	22	VAL	0	0.016	0.022	18.306	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	23	SER	0	-0.024	-0.030	21.626	0.000	0.000	0.000	0.000	0.000	0.000
20	A	24	ILE	0	-0.007	-0.008	19.421	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	25	TYR	0	0.041	0.019	21.651	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	26	LEU	0	0.040	0.016	22.246	0.028	0.028	0.000	0.000	0.000	0.000
23	A	27	VAL	0	-0.017	-0.007	22.782	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	28	ASN	0	0.019	-0.006	25.156	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.010	0.016	27.317	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	30	ILE	0	-0.012	0.008	28.367	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	31	LYS	1	0.902	0.956	25.767	-0.090	-0.090	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.004	0.005	24.306	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	33	GLN	0	0.001	-0.007	24.614	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	34	GLY	0	0.040	0.027	24.812	0.013	0.013	0.000	0.000	0.000	0.000
31	A	35	GLN	0	0.009	-0.004	21.674	0.004	0.004	0.000	0.000	0.000	0.000
32	A	36	ILE	0	0.020	0.011	15.653	0.021	0.021	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.857	-0.920	19.060	0.418	0.418	0.000	0.000	0.000	0.000
34	A	38	SER	0	-0.048	-0.047	16.258	0.044	0.044	0.000	0.000	0.000	0.000
35	A	39	PHE	0	-0.041	-0.028	9.642	-0.197	-0.197	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.822	-0.857	13.680	1.341	1.341	0.000	0.000	0.000	0.000
37	A	41	GLN	0	0.003	0.004	11.496	0.113	0.113	0.000	0.000	0.000	0.000
38	A	42	PHE	0	0.015	-0.016	12.947	-0.053	-0.053	0.000	0.000	0.000	0.000
39	A	43	VAL	0	0.015	-0.008	16.317	-0.132	-0.132	0.000	0.000	0.000	0.000
40	A	44	ILE	0	-0.006	-0.008	14.934	0.141	0.141	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.000	0.007	17.776	-0.072	-0.072	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.013	0.000	20.325	0.001	0.001	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.955	0.980	22.418	-0.348	-0.348	0.000	0.000	0.000	0.000
44	A	48	ASN	0	0.030	-0.003	24.784	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.034	-0.005	27.977	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	50	VAL	0	0.034	0.008	29.253	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	51	SER	0	-0.071	-0.046	24.599	0.014	0.014	0.000	0.000	0.000	0.000
48	A	52	GLN	0	0.001	0.009	25.193	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	53	MET	0	0.034	0.014	21.635	0.044	0.044	0.000	0.000	0.000	0.000
50	A	54	VAL	0	-0.023	-0.002	21.012	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	55	TYR	0	0.045	0.013	20.140	0.061	0.061	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.914	0.940	11.658	-1.670	-1.670	0.000	0.000	0.000	0.000
53	A	57	HIS	0	-0.009	0.006	18.041	-0.052	-0.052	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.042	0.026	19.925	-0.055	-0.055	0.000	0.000	0.000	0.000
55	A	59	ILE	0	-0.065	-0.029	17.772	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	60	SER	0	-0.028	0.001	19.096	0.014	0.014	0.000	0.000	0.000	0.000
57	A	61	THR	0	-0.018	-0.018	17.582	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	62	VAL	0	0.001	0.001	15.509	0.029	0.029	0.000	0.000	0.000	0.000
59	A	63	VAL	0	0.000	-0.005	17.058	-0.054	-0.054	0.000	0.000	0.000	0.000
60	A	64	PRO	0	0.000	0.004	16.719	0.025	0.025	0.000	0.000	0.000	0.000
61	A	65	SER	0	-0.051	-0.032	19.436	-0.037	-0.037	0.000	0.000	0.000	0.000
62	A	66	ARG	1	0.975	0.987	20.918	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	67	PRO	0	0.032	0.015	19.541	0.012	0.012	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.009	-0.012	15.347	0.033	0.033	0.000	0.000	0.000	0.000
65	A	69	SER	0	0.007	-0.015	14.856	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	70	HIS	0	-0.076	-0.037	10.174	-0.116	-0.116	0.000	0.000	0.000	0.000
67	A	71	HIS	0	0.077	0.069	8.600	-0.175	-0.175	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLN)