FMO DATABASE

FMODB ID: 1JQ1Z

Calculation Name: 1ZVP-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZVP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KTT6

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	132
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-986561.185942
FMO2-HF: Nuclear repulsion	937942.70462
FMO2-HF: Total energy	-48618.481322
FMO2-MP2: Total energy	-48761.173372

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:1:ACE )

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

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.
2.558	2.044	3.891	-1.682	-1.694	-0.007

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : -0.008

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	3	GLY	0	0.037	0.024	3.676	-0.259	1.383	-0.003	-0.834	-0.805	-0.002
4	A	4	ILE	0	0.005	0.017	2.372	1.621	-0.535	3.894	-0.848	-0.889	-0.005
5	A	5	LYS	1	1.036	1.012	5.449	1.874	1.874	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.028	-0.006	7.236	0.155	0.155	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.056	0.038	9.440	0.138	0.138	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.912	-0.973	8.904	-0.501	-0.501	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.019	0.003	10.131	0.028	0.028	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.023	-0.018	13.200	0.068	0.068	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.011	-0.006	15.211	0.048	0.048	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.006	0.006	14.097	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.081	-0.023	17.718	0.027	0.027	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.018	-0.008	19.790	0.017	0.017	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.025	-0.019	21.865	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.034	-0.004	25.551	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.893	-0.957	28.322	-0.089	-0.089	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.039	-0.018	31.953	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.016	-0.005	34.855	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.038	-0.022	37.575	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.029	0.016	41.265	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.890	-0.941	41.942	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.007	-0.011	40.494	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.034	-0.013	43.039	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.016	0.004	37.180	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.007	0.001	43.251	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.031	0.020	45.129	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.008	0.012	46.989	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.007	-0.006	49.263	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.052	0.016	51.185	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.002	0.024	50.647	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.057	0.013	45.267	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.008	-0.018	49.166	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.917	-0.951	52.047	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.019	-0.014	49.794	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.013	-0.018	48.712	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.052	-0.020	50.562	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.007	0.010	50.019	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.996	-0.990	47.677	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.043	-0.006	44.228	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.018	-0.004	38.955	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.025	-0.019	38.313	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.002	-0.009	39.876	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.010	0.005	35.800	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.852	0.917	40.512	0.020	0.020	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.913	-0.940	39.941	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.071	-0.048	41.588	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.913	-0.957	43.280	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.008	0.014	45.691	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.107	-0.056	44.519	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.059	0.035	40.575	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.046	-0.028	43.317	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.014	0.021	39.195	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.021	-0.007	42.514	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.843	-0.943	45.011	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.011	-0.019	46.408	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.935	-0.967	48.164	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.943	0.962	49.108	0.029	0.029	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.012	0.015	48.893	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.018	0.002	50.986	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.032	-0.009	53.956	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.047	-0.015	53.806	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.051	-0.019	55.844	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.039	-0.027	50.407	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.960	-0.980	51.751	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.027	-0.009	47.393	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.017	-0.004	43.884	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.018	-0.001	42.764	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.018	0.005	43.793	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.022	-0.013	37.826	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.017	-0.003	37.392	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.027	0.017	34.432	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.015	-0.005	30.098	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.017	0.027	30.267	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.012	-0.014	23.460	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.004	0.006	25.856	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.009	-0.002	20.281	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	78	HIS	0	-0.034	-0.007	20.989	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.075	0.035	19.057	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.153	-0.067	15.414	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.021	-0.004	11.186	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.976	-0.972	13.650	-0.253	-0.253	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.037	0.018	12.418	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.019	-0.013	13.874	0.039	0.039	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.031	-0.001	14.506	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.027	0.017	16.908	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.047	0.015	19.115	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.013	-0.004	19.079	0.008	0.008	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.019	0.042	17.873	0.010	0.010	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.062	0.018	19.913	0.009	0.009	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.020	0.009	23.148	0.008	0.008	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.036	-0.037	21.410	0.012	0.012	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.852	0.931	22.717	0.089	0.089	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.018	-0.014	24.312	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.019	0.011	26.744	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.953	-0.982	23.184	-0.048	-0.048	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.055	-0.017	26.992	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.032	-0.021	30.563	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.091	-0.041	31.108	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.028	-0.010	31.077	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.033	0.010	29.400	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.044	-0.011	31.370	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.005	-0.009	27.899	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.001	0.006	31.210	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.041	0.019	28.682	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.016	-0.007	30.320	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.068	-0.039	30.159	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.017	-0.016	29.158	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.007	0.009	27.339	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.844	-0.914	25.214	-0.083	-0.083	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.021	-0.005	28.429	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.002	-0.010	27.338	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.028	0.014	31.808	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.015	0.007	32.284	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.063	0.022	35.363	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.933	0.975	37.999	0.030	0.030	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.994	-0.999	39.926	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.888	0.949	35.246	0.033	0.033	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.037	0.027	35.079	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.012	-0.010	34.642	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.017	-0.015	33.034	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.017	0.017	30.833	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.013	0.014	29.591	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.021	-0.021	29.383	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.028	0.029	27.373	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.007	-0.015	24.987	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.003	-0.003	24.526	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.896	-0.936	23.317	-0.088	-0.088	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.028	-0.013	18.563	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.016	0.022	19.518	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.066	-0.049	20.425	0.016	0.016	0.000	0.000	0.000	0.000
132	A	132	NME	0	-0.009	0.008	18.252	-0.020	-0.020	0.000	0.000	0.000	0.000

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