FMO DATABASE

FMODB ID: 3J17L

Calculation Name: 4ZOT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZOT

Chain ID: A

ChEMBL ID:

UniProt ID: P83052

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
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	163
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1597868.633641
FMO2-HF: Nuclear repulsion	1536689.224604
FMO2-HF: Total energy	-61179.409037
FMO2-MP2: Total energy	-61362.557622

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:SER)

Summations of interaction energy for fragment #1(A:1: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.
-3.055	2.023	1.186	-2.447	-3.815	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : -0.009

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	VAL	0	-0.017	-0.012	3.809	-1.050	0.121	-0.019	-0.578	-0.573	0.002
4	A	4	VAL	0	0.013	0.018	6.637	0.337	0.337	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.010	0.001	8.523	-0.064	-0.064	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.778	-0.907	12.047	-0.026	-0.026	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.039	-0.027	15.399	0.005	0.005	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.125	-0.068	18.251	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.013	0.015	15.642	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.026	-0.005	15.092	-0.064	-0.064	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.014	-0.015	11.524	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.000	0.015	11.533	0.052	0.052	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.028	-0.057	12.423	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.044	-0.024	12.774	0.040	0.040	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.037	0.022	14.433	0.014	0.014	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.014	-0.003	17.819	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.799	-0.864	18.836	-0.104	-0.104	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.013	-0.001	18.900	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.022	-0.011	16.967	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.003	0.006	19.457	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.010	0.013	15.137	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.039	-0.027	19.018	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.006	0.019	19.867	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.022	-0.003	18.320	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.016	-0.007	21.366	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	HIS	0	0.007	-0.006	22.073	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.011	0.002	26.532	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.013	0.008	26.537	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.030	-0.004	26.286	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.035	0.016	24.851	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.027	0.002	20.156	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.026	0.007	24.831	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.000	0.011	26.681	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.014	-0.014	29.308	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.849	0.920	31.387	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.016	0.014	29.075	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.010	-0.007	33.456	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.061	-0.028	37.172	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.734	-0.842	33.218	0.051	0.051	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.020	0.001	37.676	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.883	-0.951	34.870	0.027	0.027	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.042	-0.013	32.370	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.979	0.981	29.413	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.020	0.022	27.370	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.029	0.013	22.275	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.025	-0.008	25.256	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.003	0.001	22.071	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.814	-0.920	25.987	0.044	0.044	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.063	0.018	29.432	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	HIS	0	-0.048	-0.025	30.972	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.090	-0.034	29.828	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.903	0.974	28.201	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.057	-0.046	25.525	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.073	0.034	25.283	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.074	-0.027	25.192	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.033	-0.009	22.245	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.019	-0.001	17.397	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.806	0.904	18.027	0.023	0.023	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.042	0.014	12.722	0.016	0.016	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.815	-0.902	14.839	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.031	0.002	10.382	0.040	0.040	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.003	0.015	13.231	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.004	0.007	9.120	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.965	0.982	13.126	0.075	0.075	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.038	-0.021	8.924	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.041	0.015	12.996	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.008	0.017	8.560	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.035	0.018	8.302	0.012	0.012	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.930	0.971	3.412	1.084	1.407	0.019	-0.074	-0.268	0.000
70	A	70	GLU	-1	-0.760	-0.880	2.377	1.195	2.000	0.471	-0.355	-0.920	0.000
71	A	71	SER	0	-0.024	0.000	2.732	-3.330	-0.715	0.707	-1.390	-1.931	-0.004
72	A	72	TYR	0	-0.047	-0.026	3.795	0.141	0.305	0.008	-0.050	-0.123	0.000
73	A	73	PHE	0	0.030	0.015	7.294	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.034	-0.018	9.291	-0.059	-0.059	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.012	-0.004	12.380	0.038	0.038	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.023	0.013	13.663	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.841	0.936	17.081	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.030	0.022	20.657	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.034	0.019	23.505	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.019	-0.015	24.125	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.070	0.005	21.646	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.046	-0.017	23.704	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.049	-0.006	26.572	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.841	-0.926	26.022	0.020	0.020	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.043	0.035	26.445	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.031	-0.026	25.389	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.001	-0.007	20.518	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.027	-0.027	17.492	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.845	-0.924	20.212	0.107	0.107	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.043	-0.023	18.994	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.016	-0.001	22.032	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.012	0.007	25.755	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.007	-0.004	28.020	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.846	-0.912	30.343	0.070	0.070	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.060	-0.037	32.536	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.035	-0.024	26.507	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.049	0.036	27.244	0.007	0.007	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.012	-0.002	22.258	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.021	0.010	23.563	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.020	0.014	19.857	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.804	0.891	22.747	-0.071	-0.071	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.039	-0.013	23.884	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.024	-0.018	24.319	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.905	-0.959	26.196	0.037	0.037	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.025	-0.001	25.923	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.878	0.914	19.640	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.026	0.028	19.520	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.026	-0.017	17.445	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.045	-0.032	12.710	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.041	0.021	14.830	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.038	0.008	14.232	0.030	0.030	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.004	0.002	12.672	0.028	0.028	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.852	0.944	6.359	-0.752	-0.752	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.038	-0.006	7.782	0.027	0.027	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.878	-0.957	6.347	0.799	0.799	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.859	0.903	6.048	-2.080	-2.080	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.827	-0.920	8.924	0.545	0.545	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.030	0.021	12.381	-0.080	-0.080	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.907	-0.945	14.416	0.134	0.134	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.024	-0.024	14.123	-0.050	-0.050	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.033	-0.010	7.610	0.010	0.010	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.861	0.948	10.934	-0.612	-0.612	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.035	-0.023	10.995	0.010	0.010	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.029	0.029	10.296	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	TYR	0	0.037	-0.001	12.303	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.007	-0.017	8.570	0.047	0.047	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.014	0.009	14.529	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.852	-0.926	16.444	0.214	0.214	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.909	0.940	13.265	-0.206	-0.206	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.028	-0.018	12.335	0.076	0.076	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.040	-0.002	13.961	0.015	0.015	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.007	-0.018	12.098	0.056	0.056	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.015	0.005	12.134	-0.050	-0.050	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.012	-0.011	13.434	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.777	-0.881	13.973	0.379	0.379	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.036	-0.019	15.532	-0.036	-0.036	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.058	0.028	17.549	0.011	0.011	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.053	-0.026	20.366	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.010	-0.005	23.938	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	HIS	0	-0.026	-0.007	27.169	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.887	0.930	30.314	-0.078	-0.078	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.010	0.005	33.088	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.881	-0.934	35.391	0.046	0.046	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.916	0.965	30.953	-0.049	-0.049	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.015	-0.011	26.868	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	TYR	0	0.000	-0.036	26.649	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.006	0.008	19.697	0.007	0.007	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.002	-0.010	21.864	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.027	-0.008	18.981	0.011	0.011	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.755	0.866	19.739	-0.148	-0.148	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.836	-0.912	16.949	0.304	0.304	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.032	0.022	17.700	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.905	-0.941	19.054	0.132	0.132	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.011	0.004	15.512	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	155	CYS	0	-0.074	-0.037	17.613	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.017	0.022	15.151	0.013	0.013	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.001	-0.019	15.565	-0.037	-0.037	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.865	0.922	15.318	-0.072	-0.072	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.002	0.004	12.120	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.975	0.998	16.401	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.913	0.964	19.305	0.115	0.115	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.037	-0.033	20.434	0.007	0.007	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.056	-0.010	23.403	0.001	0.001	0.000	0.000	0.000	0.000

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