FMO DATABASE

FMODB ID: 6NNKZ

Calculation Name: 4ZWQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZWQ

Chain ID: A

ChEMBL ID:

UniProt ID: P04537

Base Structure: X-ray

Registration Date: 2023-06-21

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	136
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1082708.117825
FMO2-HF: Nuclear repulsion	1026641.883121
FMO2-HF: Total energy	-56066.234704
FMO2-MP2: Total energy	-56227.34152

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-3.081	2.356	1.973	-2.543	-4.869	0.003

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.006

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	2	ARG	1	0.976	1.005	2.227	2.717	7.289	1.938	-2.330	-4.181	0.004
4	A	3	LEU	0	0.051	0.022	4.613	-0.874	-0.793	-0.001	-0.022	-0.059	0.000
5	A	4	GLU	-1	-0.862	-0.934	6.270	-1.592	-1.592	0.000	0.000	0.000	0.000
6	A	5	ASP	-1	-0.850	-0.923	5.813	-1.664	-1.664	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.051	-0.026	8.682	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	7	GLN	0	0.017	-0.004	10.997	-0.128	-0.128	0.000	0.000	0.000	0.000
9	A	8	GLU	-1	-0.772	-0.880	11.884	-0.363	-0.363	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.801	-0.861	11.311	-0.306	-0.306	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.025	0.012	14.249	0.014	0.014	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.820	0.895	16.293	0.252	0.252	0.000	0.000	0.000	0.000
13	A	12	LYS	1	0.793	0.879	15.473	0.417	0.417	0.000	0.000	0.000	0.000
14	A	13	ASP	-1	-0.791	-0.862	16.843	-0.143	-0.143	0.000	0.000	0.000	0.000
15	A	14	VAL	0	-0.017	-0.026	19.914	0.018	0.018	0.000	0.000	0.000	0.000
16	A	15	PHE	0	-0.012	0.010	22.602	0.012	0.012	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.002	-0.008	24.547	0.001	0.001	0.000	0.000	0.000	0.000
18	A	17	ASP	-1	-0.812	-0.890	28.036	-0.117	-0.117	0.000	0.000	0.000	0.000
19	A	18	SER	0	-0.006	-0.027	29.989	0.011	0.011	0.000	0.000	0.000	0.000
20	A	19	THR	0	-0.080	-0.055	33.019	0.007	0.007	0.000	0.000	0.000	0.000
21	A	20	LYS	1	0.894	0.953	29.938	0.112	0.112	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.104	0.063	31.371	0.000	0.000	0.000	0.000	0.000	0.000
23	A	22	GLN	0	-0.002	-0.002	32.660	0.006	0.006	0.000	0.000	0.000	0.000
24	A	23	TYR	0	0.031	0.008	25.031	0.005	0.005	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.775	-0.862	26.649	-0.093	-0.093	0.000	0.000	0.000	0.000
26	A	25	ALA	0	-0.034	-0.016	27.895	0.008	0.008	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.021	-0.014	28.841	0.010	0.010	0.000	0.000	0.000	0.000
28	A	27	ASN	0	-0.056	-0.032	22.806	0.012	0.012	0.000	0.000	0.000	0.000
29	A	28	ASN	0	0.016	0.021	23.611	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	29	VAL	0	0.010	-0.006	23.650	0.013	0.013	0.000	0.000	0.000	0.000
31	A	30	MET	0	0.003	0.002	20.839	0.020	0.020	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.003	0.017	19.111	0.000	0.000	0.000	0.000	0.000	0.000
33	A	32	TYR	0	0.003	-0.003	18.741	0.024	0.024	0.000	0.000	0.000	0.000
34	A	33	SER	0	0.051	0.022	19.477	0.037	0.037	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.821	0.900	14.120	0.224	0.224	0.000	0.000	0.000	0.000
36	A	35	TRP	0	0.018	-0.021	12.910	0.053	0.053	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.002	0.018	14.987	0.074	0.074	0.000	0.000	0.000	0.000
38	A	37	ASN	0	-0.036	-0.035	14.177	0.072	0.072	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.837	0.925	10.512	0.248	0.248	0.000	0.000	0.000	0.000
40	A	39	HIS	0	-0.009	-0.014	11.324	0.147	0.147	0.000	0.000	0.000	0.000
41	A	40	SER	0	-0.004	-0.012	13.529	0.089	0.089	0.000	0.000	0.000	0.000
42	A	41	SER	0	-0.045	-0.057	9.411	0.052	0.052	0.000	0.000	0.000	0.000
43	A	42	ILE	0	0.035	0.024	8.097	0.129	0.129	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.943	0.972	9.628	-0.343	-0.343	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.869	0.951	10.563	-0.516	-0.516	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.751	-0.838	5.750	2.260	2.260	0.000	0.000	0.000	0.000
47	A	46	MET	0	-0.012	0.012	9.239	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.002	0.010	11.742	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	48	ARG	1	0.815	0.876	8.175	-1.801	-1.801	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.016	-0.010	7.644	-0.107	-0.107	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.810	-0.903	12.303	0.493	0.493	0.000	0.000	0.000	0.000
52	A	51	ALA	0	0.010	0.015	15.444	-0.096	-0.096	0.000	0.000	0.000	0.000
53	A	52	GLN	0	0.007	-0.002	11.748	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.900	0.950	15.834	-0.743	-0.743	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.810	0.887	17.492	-0.595	-0.595	0.000	0.000	0.000	0.000
56	A	55	VAL	0	0.002	0.004	19.867	-0.055	-0.055	0.000	0.000	0.000	0.000
57	A	56	ALA	0	-0.009	0.001	18.301	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	57	LEU	0	0.017	-0.001	20.383	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	58	LYS	1	0.858	0.935	22.573	-0.326	-0.326	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.005	-0.018	23.075	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.850	0.910	22.137	-0.348	-0.348	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.010	0.006	25.275	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.813	-0.887	27.989	0.232	0.232	0.000	0.000	0.000	0.000
64	A	63	TYR	0	-0.054	-0.051	27.580	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	64	TYR	0	-0.038	-0.056	25.316	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	65	SER	0	-0.097	-0.069	30.763	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	66	GLY	0	0.014	0.009	32.950	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.847	0.928	32.890	-0.215	-0.215	0.000	0.000	0.000	0.000
69	A	68	GLY	0	-0.064	-0.019	30.686	0.005	0.005	0.000	0.000	0.000	0.000
70	A	69	ASP	-1	-0.876	-0.952	31.293	0.158	0.158	0.000	0.000	0.000	0.000
71	A	70	GLY	0	-0.037	-0.015	29.675	0.006	0.006	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.957	-0.973	28.328	0.187	0.187	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.848	-0.894	26.650	0.231	0.231	0.000	0.000	0.000	0.000
74	A	73	PHE	0	-0.013	-0.013	30.391	0.007	0.007	0.000	0.000	0.000	0.000
75	A	74	SER	0	-0.050	0.002	31.355	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	75	MET	0	0.016	-0.011	33.003	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	76	ASP	-1	-0.883	-0.923	34.235	0.139	0.139	0.000	0.000	0.000	0.000
78	A	77	ARG	1	0.848	0.933	36.065	-0.127	-0.127	0.000	0.000	0.000	0.000
79	A	78	TYR	0	0.018	-0.002	31.018	0.005	0.005	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.910	-0.961	35.272	0.137	0.137	0.000	0.000	0.000	0.000
81	A	80	LYS	1	0.927	0.942	34.776	-0.153	-0.153	0.000	0.000	0.000	0.000
82	A	81	SER	0	-0.045	-0.028	34.213	0.013	0.013	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.804	-0.892	33.534	0.167	0.167	0.000	0.000	0.000	0.000
84	A	83	MET	0	-0.021	-0.003	30.192	0.021	0.021	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.934	0.970	27.264	-0.272	-0.272	0.000	0.000	0.000	0.000
86	A	85	THR	0	-0.003	-0.013	26.830	0.028	0.028	0.000	0.000	0.000	0.000
87	A	86	VAL	0	0.045	0.041	26.928	0.017	0.017	0.000	0.000	0.000	0.000
88	A	87	LEU	0	0.009	-0.004	24.479	0.019	0.019	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.069	-0.038	22.242	0.043	0.043	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.023	-0.006	21.435	0.038	0.038	0.000	0.000	0.000	0.000
91	A	90	ASP	-1	-0.738	-0.839	21.623	0.376	0.376	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.994	0.995	18.764	-0.232	-0.232	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.828	-0.907	17.282	0.587	0.587	0.000	0.000	0.000	0.000
94	A	93	VAL	0	-0.005	-0.003	16.529	0.109	0.109	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.037	0.027	16.992	0.081	0.081	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.862	0.943	12.426	-0.594	-0.594	0.000	0.000	0.000	0.000
97	A	96	VAL	0	-0.016	-0.020	12.367	0.217	0.217	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.808	-0.877	12.834	0.848	0.848	0.000	0.000	0.000	0.000
99	A	98	THR	0	-0.004	-0.002	11.276	0.047	0.047	0.000	0.000	0.000	0.000
100	A	99	SER	0	-0.052	-0.037	8.453	0.309	0.309	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.034	-0.034	9.382	0.191	0.191	0.000	0.000	0.000	0.000
102	A	101	GLN	0	-0.037	-0.044	11.864	0.008	0.008	0.000	0.000	0.000	0.000
103	A	102	TYR	0	-0.063	-0.027	4.486	-1.483	-1.285	-0.001	-0.022	-0.175	0.000
104	A	103	TRP	0	0.038	-0.009	3.227	-0.346	0.240	0.037	-0.169	-0.454	-0.001
105	A	104	GLY	0	0.063	0.025	8.992	-0.199	-0.199	0.000	0.000	0.000	0.000
106	A	105	ILE	0	0.069	0.052	11.554	-0.132	-0.132	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.043	-0.015	5.934	-0.216	-0.216	0.000	0.000	0.000	0.000
108	A	107	LEU	0	-0.028	-0.022	10.462	-0.218	-0.218	0.000	0.000	0.000	0.000
109	A	108	ASP	-1	-0.914	-0.962	12.764	0.460	0.460	0.000	0.000	0.000	0.000
110	A	109	PHE	0	-0.055	-0.028	12.998	-0.120	-0.120	0.000	0.000	0.000	0.000
111	A	110	CYS	0	-0.043	-0.012	12.542	-0.131	-0.131	0.000	0.000	0.000	0.000
112	A	111	SER	0	0.044	0.025	15.428	-0.073	-0.073	0.000	0.000	0.000	0.000
113	A	112	GLY	0	0.055	0.040	18.224	-0.047	-0.047	0.000	0.000	0.000	0.000
114	A	113	ALA	0	-0.029	-0.029	16.592	-0.048	-0.048	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.049	-0.035	17.856	-0.045	-0.045	0.000	0.000	0.000	0.000
116	A	115	ASP	-1	-0.844	-0.899	20.521	0.159	0.159	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.024	0.039	21.906	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	117	ILE	0	0.021	0.010	19.312	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	118	LYS	1	0.812	0.895	23.581	-0.174	-0.174	0.000	0.000	0.000	0.000
120	A	119	SER	0	-0.047	-0.045	25.598	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.818	0.901	24.583	0.048	0.048	0.000	0.000	0.000	0.000
122	A	121	GLY	0	-0.003	-0.010	27.581	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	122	PHE	0	-0.042	-0.035	29.391	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.041	0.036	30.551	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	124	ILE	0	-0.014	-0.010	28.208	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	125	LYS	1	0.941	0.959	32.606	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	126	HIS	0	0.067	0.033	35.388	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	127	ILE	0	0.012	0.013	33.493	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	128	GLN	0	-0.045	-0.037	35.892	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.880	-0.941	38.478	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	130	MET	0	-0.086	-0.045	37.942	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.935	0.977	37.478	0.041	0.041	0.000	0.000	0.000	0.000
133	A	132	ALA	0	-0.006	0.003	43.414	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	133	PHE	0	-0.063	-0.017	45.582	0.002	0.002	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.929	-0.962	44.675	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	135	ALA	0	-0.098	-0.042	47.475	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:0:HIS)