FMO DATABASE

FMODB ID: G62Q1

Calculation Name: 1H2V-Z-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1H2V

Chain ID: Z

ChEMBL ID:

UniProt ID: Q09161

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:

Apendix: None

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	92
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-689907.648185
FMO2-HF: Nuclear repulsion	651456.439214
FMO2-HF: Total energy	-38451.208971
FMO2-MP2: Total energy	-38560.33753

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(Z:33:GLU)

Summations of interaction energy for fragment #1(Z:33:GLU)

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.
-138.152	-131.733	2.985	-4.168	-5.237	0.026

Interaction energy analysis for fragmet #1(Z:33:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.865 / 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	Z	35	LEU	0	0.086	0.013	3.222	-10.041	-6.996	0.064	-1.561	-1.548	0.011
4	Z	36	LEU	0	0.067	0.030	2.476	-5.356	-4.012	0.701	-0.644	-1.402	-0.001
5	Z	37	LYS	1	0.929	0.964	1.983	-76.770	-74.740	2.220	-1.963	-2.287	0.016
6	Z	38	LYS	1	0.846	0.931	6.214	-37.517	-37.517	0.000	0.000	0.000	0.000
7	Z	39	SER	0	-0.027	-0.016	8.030	-2.859	-2.859	0.000	0.000	0.000	0.000
8	Z	40	CYS	0	0.051	0.041	9.774	0.409	0.409	0.000	0.000	0.000	0.000
9	Z	41	THR	0	-0.010	-0.003	11.615	-1.663	-1.663	0.000	0.000	0.000	0.000
10	Z	42	LEU	0	-0.026	-0.006	11.256	1.822	1.822	0.000	0.000	0.000	0.000
11	Z	43	TYR	0	-0.022	0.009	12.606	-1.253	-1.253	0.000	0.000	0.000	0.000
12	Z	44	VAL	0	0.037	-0.005	14.163	0.516	0.516	0.000	0.000	0.000	0.000
13	Z	45	GLY	0	0.024	0.002	17.222	-0.519	-0.519	0.000	0.000	0.000	0.000
14	Z	46	ASN	0	-0.079	-0.067	18.893	-0.341	-0.341	0.000	0.000	0.000	0.000
15	Z	47	LEU	0	0.017	0.041	21.621	-0.421	-0.421	0.000	0.000	0.000	0.000
16	Z	48	SER	0	-0.036	-0.067	24.169	-0.043	-0.043	0.000	0.000	0.000	0.000
17	Z	49	PHE	0	-0.015	-0.033	26.268	0.073	0.073	0.000	0.000	0.000	0.000
18	Z	50	TYR	0	-0.034	-0.020	29.382	-0.205	-0.205	0.000	0.000	0.000	0.000
19	Z	51	THR	0	-0.033	-0.009	25.981	-0.068	-0.068	0.000	0.000	0.000	0.000
20	Z	52	THR	0	-0.030	-0.020	28.389	0.161	0.161	0.000	0.000	0.000	0.000
21	Z	53	GLU	-1	-0.884	-0.966	26.154	10.824	10.824	0.000	0.000	0.000	0.000
22	Z	54	GLU	-1	-0.852	-0.936	27.035	9.718	9.718	0.000	0.000	0.000	0.000
23	Z	55	GLN	0	0.012	0.020	28.535	0.291	0.291	0.000	0.000	0.000	0.000
24	Z	56	ILE	0	0.004	-0.009	22.351	0.235	0.235	0.000	0.000	0.000	0.000
25	Z	57	TYR	0	0.017	0.002	24.352	0.450	0.450	0.000	0.000	0.000	0.000
26	Z	58	GLU	-1	-0.928	-0.951	26.142	9.852	9.852	0.000	0.000	0.000	0.000
27	Z	59	LEU	0	-0.053	-0.032	23.644	0.090	0.090	0.000	0.000	0.000	0.000
28	Z	60	PHE	0	0.004	-0.026	18.208	0.311	0.311	0.000	0.000	0.000	0.000
29	Z	61	SER	0	0.041	0.040	22.329	0.444	0.444	0.000	0.000	0.000	0.000
30	Z	62	LYS	1	0.862	0.946	24.862	-10.600	-10.600	0.000	0.000	0.000	0.000
31	Z	63	SER	0	-0.058	-0.025	19.623	-0.116	-0.116	0.000	0.000	0.000	0.000
32	Z	64	GLY	0	0.010	0.004	21.584	0.453	0.453	0.000	0.000	0.000	0.000
33	Z	65	ASP	-1	-0.895	-0.935	22.866	11.347	11.347	0.000	0.000	0.000	0.000
34	Z	66	ILE	0	-0.038	-0.030	21.184	0.653	0.653	0.000	0.000	0.000	0.000
35	Z	67	LYS	1	0.857	0.942	19.357	-14.417	-14.417	0.000	0.000	0.000	0.000
36	Z	68	LYS	1	0.933	0.951	20.964	-12.708	-12.708	0.000	0.000	0.000	0.000
37	Z	69	ILE	0	0.045	0.031	20.466	0.723	0.723	0.000	0.000	0.000	0.000
38	Z	70	ILE	0	-0.063	-0.019	19.297	-0.474	-0.474	0.000	0.000	0.000	0.000
39	Z	71	MET	0	0.027	0.018	21.023	0.668	0.668	0.000	0.000	0.000	0.000
40	Z	72	GLY	0	0.022	0.012	22.122	-0.014	-0.014	0.000	0.000	0.000	0.000
41	Z	73	LEU	0	-0.058	-0.046	22.751	-0.454	-0.454	0.000	0.000	0.000	0.000
42	Z	74	ASP	-1	-0.857	-0.938	24.999	10.011	10.011	0.000	0.000	0.000	0.000
43	Z	75	LYS	1	0.955	0.969	25.472	-10.542	-10.542	0.000	0.000	0.000	0.000
44	Z	76	MET	0	-0.068	-0.042	27.408	-0.131	-0.131	0.000	0.000	0.000	0.000
45	Z	77	LYS	1	0.961	0.983	31.211	-8.943	-8.943	0.000	0.000	0.000	0.000
46	Z	78	LYS	1	0.957	0.988	28.864	-9.452	-9.452	0.000	0.000	0.000	0.000
47	Z	79	THR	0	0.029	0.011	30.165	-0.123	-0.123	0.000	0.000	0.000	0.000
48	Z	80	ALA	0	0.044	0.017	26.907	0.225	0.225	0.000	0.000	0.000	0.000
49	Z	81	CYS	0	-0.034	-0.005	24.053	-0.092	-0.092	0.000	0.000	0.000	0.000
50	Z	82	GLY	0	0.030	0.022	24.063	0.208	0.208	0.000	0.000	0.000	0.000
51	Z	83	PHE	0	-0.060	-0.039	18.689	0.439	0.439	0.000	0.000	0.000	0.000
52	Z	84	CYS	0	0.009	0.017	19.093	-0.660	-0.660	0.000	0.000	0.000	0.000
53	Z	85	PHE	0	-0.048	-0.009	13.715	0.891	0.891	0.000	0.000	0.000	0.000
54	Z	86	VAL	0	0.040	0.017	16.403	-0.812	-0.812	0.000	0.000	0.000	0.000
55	Z	87	GLU	-1	-0.918	-0.955	15.863	16.205	16.205	0.000	0.000	0.000	0.000
56	Z	88	TYR	0	0.025	-0.007	16.290	-0.429	-0.429	0.000	0.000	0.000	0.000
57	Z	89	TYR	0	0.012	-0.001	17.507	0.477	0.477	0.000	0.000	0.000	0.000
58	Z	90	SER	0	-0.004	-0.001	17.630	0.535	0.535	0.000	0.000	0.000	0.000
59	Z	91	ARG	1	0.858	0.906	8.078	-26.905	-26.905	0.000	0.000	0.000	0.000
60	Z	92	ALA	0	0.013	-0.001	14.691	0.615	0.615	0.000	0.000	0.000	0.000
61	Z	93	ASP	-1	-0.803	-0.899	16.991	14.206	14.206	0.000	0.000	0.000	0.000
62	Z	94	ALA	0	-0.005	0.000	13.618	-0.046	-0.046	0.000	0.000	0.000	0.000
63	Z	95	GLU	-1	-0.939	-0.989	11.827	23.437	23.437	0.000	0.000	0.000	0.000
64	Z	96	ASN	0	0.038	0.016	14.575	0.243	0.243	0.000	0.000	0.000	0.000
65	Z	97	ALA	0	0.016	0.030	16.592	-0.489	-0.489	0.000	0.000	0.000	0.000
66	Z	98	MET	0	-0.047	-0.011	10.729	-0.423	-0.423	0.000	0.000	0.000	0.000
67	Z	99	ARG	1	0.823	0.914	14.788	-18.440	-18.440	0.000	0.000	0.000	0.000
68	Z	100	TYR	0	-0.014	-0.023	17.043	-0.293	-0.293	0.000	0.000	0.000	0.000
69	Z	101	ILE	0	0.021	0.046	19.420	-0.603	-0.603	0.000	0.000	0.000	0.000
70	Z	102	ASN	0	0.023	0.022	15.072	-0.926	-0.926	0.000	0.000	0.000	0.000
71	Z	103	GLY	0	-0.012	0.003	18.333	-0.172	-0.172	0.000	0.000	0.000	0.000
72	Z	104	THR	0	-0.046	-0.031	20.563	-0.824	-0.824	0.000	0.000	0.000	0.000
73	Z	105	ARG	1	0.876	0.916	23.841	-10.348	-10.348	0.000	0.000	0.000	0.000
74	Z	106	LEU	0	0.036	0.026	24.666	-0.065	-0.065	0.000	0.000	0.000	0.000
75	Z	107	ASP	-1	-0.825	-0.859	27.276	9.625	9.625	0.000	0.000	0.000	0.000
76	Z	108	ASP	-1	-0.892	-0.952	30.328	9.532	9.532	0.000	0.000	0.000	0.000
77	Z	109	ARG	1	0.827	0.918	25.552	-11.124	-11.124	0.000	0.000	0.000	0.000
78	Z	110	ILE	0	-0.008	0.003	21.969	0.096	0.096	0.000	0.000	0.000	0.000
79	Z	111	ILE	0	0.006	0.029	20.475	0.236	0.236	0.000	0.000	0.000	0.000
80	Z	112	ARG	1	0.940	0.967	16.471	-15.685	-15.685	0.000	0.000	0.000	0.000
81	Z	113	THR	0	0.033	0.013	14.523	-0.606	-0.606	0.000	0.000	0.000	0.000
82	Z	114	ASP	-1	-0.905	-0.953	10.072	23.594	23.594	0.000	0.000	0.000	0.000
83	Z	115	TRP	0	0.009	-0.007	6.874	-0.381	-0.381	0.000	0.000	0.000	0.000
84	Z	116	ASP	-1	-0.738	-0.855	8.411	22.062	22.062	0.000	0.000	0.000	0.000
85	Z	117	ALA	0	-0.068	-0.028	6.548	0.304	0.304	0.000	0.000	0.000	0.000
86	Z	118	GLY	0	0.037	0.023	8.061	-0.435	-0.435	0.000	0.000	0.000	0.000
87	Z	119	PHE	0	0.024	0.030	11.827	0.122	0.122	0.000	0.000	0.000	0.000
88	Z	120	LYS	1	0.931	0.961	11.440	-18.936	-18.936	0.000	0.000	0.000	0.000
89	Z	121	GLU	-1	-0.829	-0.917	16.258	11.677	11.677	0.000	0.000	0.000	0.000
90	Z	122	GLY	0	-0.019	-0.007	19.250	0.255	0.255	0.000	0.000	0.000	0.000
91	Z	123	ARG	1	0.694	0.808	11.768	-18.951	-18.951	0.000	0.000	0.000	0.000
92	Z	124	GLN	0	0.054	0.060	18.020	0.488	0.488	0.000	0.000	0.000	0.000

Graph

Overview

Highlights

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Interactive mode: IFIE and PIEDA for fragment #1(Z:33:GLU)