FMO DATABASE

FMODB ID: ZVJ6N

Calculation Name: 1ZVP-A-Xray372

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: 2023-09-24

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	OptAll
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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-984691.864352
FMO2-HF: Nuclear repulsion	936242.938521
FMO2-HF: Total energy	-48448.925831
FMO2-MP2: Total energy	-48591.105172

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-11.15	-7.027	3.101	-2.783	-4.441	0.015

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.024

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	4	ILE	0	0.005	0.015	3.461	-1.839	1.003	0.086	-1.297	-1.631	0.001
4	A	5	LYS	1	1.002	1.000	2.291	-9.630	-8.555	3.017	-1.458	-2.635	0.014
5	A	6	SER	0	-0.005	0.011	4.474	-0.076	0.082	-0.001	-0.025	-0.132	0.000
6	A	7	LEU	0	0.040	0.027	5.410	0.768	0.768	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.910	-0.965	6.978	0.668	0.668	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.029	0.000	5.533	0.226	0.226	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.043	-0.010	8.955	0.111	0.111	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.002	0.008	11.090	0.103	0.103	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.023	-0.017	11.427	0.090	0.090	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.080	-0.037	12.970	0.019	0.019	0.000	0.000	0.000	0.000
13	A	14	MET	0	-0.011	-0.002	14.743	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.057	-0.045	17.502	0.040	0.040	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.018	0.004	21.225	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.794	-0.880	24.173	-0.080	-0.080	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.046	-0.026	27.467	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	MET	0	-0.012	0.007	29.213	0.007	0.007	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.013	-0.009	33.056	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.036	0.024	36.851	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.815	-0.877	38.139	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.016	-0.030	36.328	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.018	-0.009	39.536	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	PHE	0	0.021	0.006	34.039	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	26	CYS	0	-0.007	0.002	40.249	0.005	0.005	0.000	0.000	0.000	0.000
26	A	27	THR	0	0.015	0.014	42.138	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.008	0.021	44.092	0.003	0.003	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.002	-0.018	46.605	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.036	0.037	49.091	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.049	-0.029	47.498	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.048	0.006	41.472	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.039	-0.044	45.663	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.855	-0.906	48.556	-0.041	-0.041	0.000	0.000	0.000	0.000
34	A	35	TYR	0	0.018	-0.007	46.340	0.002	0.002	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.016	0.001	44.111	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.034	-0.023	46.064	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.007	0.002	45.949	0.002	0.002	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.925	-0.947	43.241	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	40	PRO	0	-0.024	-0.005	40.306	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.003	0.001	34.842	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.013	-0.005	34.316	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.020	-0.028	36.020	0.007	0.007	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.022	-0.007	33.340	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.849	0.932	37.559	0.062	0.062	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.844	-0.892	38.422	-0.064	-0.064	0.000	0.000	0.000	0.000
46	A	47	PRO	0	-0.056	-0.039	39.957	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.886	-0.952	41.841	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.006	0.007	43.789	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.110	-0.046	41.625	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.039	0.001	37.316	0.003	0.003	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.040	-0.024	40.068	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.006	0.006	35.903	0.002	0.002	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.015	0.001	38.956	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.862	-0.929	41.032	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.002	-0.021	42.399	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.841	-0.897	44.618	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.861	0.906	43.709	0.040	0.040	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.005	0.009	45.148	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.061	-0.034	47.230	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	GLN	0	-0.087	-0.054	50.262	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.041	-0.010	49.788	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.049	-0.021	51.889	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.040	-0.025	46.782	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.951	-0.974	48.773	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.020	-0.020	44.405	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.041	-0.021	41.043	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.003	0.005	40.262	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.021	0.023	40.936	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.005	-0.004	35.113	0.001	0.001	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.000	-0.009	34.599	0.003	0.003	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.001	0.021	30.220	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.001	-0.007	26.365	0.004	0.004	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.026	0.006	25.875	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.039	-0.025	20.330	0.009	0.009	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.014	-0.024	21.010	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.021	0.000	15.355	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	HIS	0	-0.051	0.000	16.134	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.024	-0.069	13.701	0.033	0.033	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.047	-0.014	9.555	-0.055	-0.055	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.050	-0.003	4.722	-0.214	-0.166	-0.001	-0.003	-0.043	0.000
81	A	82	GLU	-1	-0.916	-0.949	8.385	-1.157	-1.157	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.002	-0.006	8.651	-0.265	-0.265	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.023	-0.012	10.763	0.196	0.196	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.051	0.005	12.724	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.019	0.018	14.887	0.064	0.064	0.000	0.000	0.000	0.000
86	A	87	THR	0	0.056	0.019	16.164	0.029	0.029	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.015	0.002	17.879	0.030	0.030	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.009	0.025	15.915	0.036	0.036	0.000	0.000	0.000	0.000
89	A	90	PHE	0	0.059	0.022	18.065	0.035	0.035	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.011	0.007	20.698	0.021	0.021	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.053	-0.038	20.372	0.018	0.018	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.789	0.897	20.817	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.022	0.005	22.708	0.012	0.012	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.006	-0.002	25.574	0.007	0.007	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.913	-0.960	21.688	0.025	0.025	0.000	0.000	0.000	0.000
96	A	97	HIS	0	-0.050	-0.016	25.997	0.005	0.005	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.025	-0.007	29.059	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.052	-0.032	29.306	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.014	-0.007	29.531	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.034	0.013	26.507	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	ASN	0	-0.042	-0.019	28.495	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.018	-0.008	24.929	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.026	-0.015	28.157	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.017	0.016	24.879	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.010	0.003	26.138	0.011	0.011	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.080	-0.046	25.505	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	108	TYR	0	-0.016	-0.012	23.908	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	109	HIS	0	0.001	0.006	22.691	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.824	-0.919	21.987	-0.171	-0.171	0.000	0.000	0.000	0.000
110	A	111	HIS	0	0.028	0.025	24.043	0.017	0.017	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.004	0.002	24.071	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.014	0.022	28.398	0.008	0.008	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.014	0.006	29.551	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	GLN	0	-0.004	-0.022	32.603	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.859	0.901	35.552	0.023	0.023	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.926	-0.960	37.479	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.822	0.907	33.322	0.012	0.012	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.026	0.031	32.642	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	GLN	0	0.009	-0.010	31.632	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.024	-0.011	30.674	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.041	0.009	28.353	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.004	0.005	26.889	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	124	GLN	0	-0.023	-0.017	26.407	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.009	0.007	25.557	0.005	0.005	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.009	-0.013	22.438	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.031	0.015	21.427	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.827	-0.898	21.355	0.042	0.042	0.000	0.000	0.000	0.000
128	A	129	PHE	0	-0.017	-0.011	16.213	0.014	0.014	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.009	0.027	16.515	0.013	0.013	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.081	-0.048	16.320	0.039	0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)