FMO DATABASE

FMODB ID: N926Q

Calculation Name: 3ZRI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZRI

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	166
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1682333.551567
FMO2-HF: Nuclear repulsion	1617535.23108
FMO2-HF: Total energy	-64798.320487
FMO2-MP2: Total energy	-64991.565317

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:-7:HIS)

Summations of interaction energy for fragment #1(A:-7: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.
-18.083	-20.386	18.158	-5.913	-9.944	0.03

Interaction energy analysis for fragmet #1(A:-7:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.004

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	-5	HIS	0	-0.091	-0.048	1.919	-12.232	-16.278	16.375	-5.734	-6.595	0.034
4	A	-4	HIS	0	-0.030	-0.020	2.483	-2.215	-1.405	1.747	0.284	-2.842	0.001
5	A	-3	HIS	0	0.006	0.024	3.304	-3.647	-2.714	0.036	-0.463	-0.507	-0.005
6	A	-2	HIS	0	-0.002	-0.010	5.867	-0.364	-0.364	0.000	0.000	0.000	0.000
7	A	-1	THR	0	-0.065	-0.028	6.856	0.187	0.187	0.000	0.000	0.000	0.000
8	A	0	ASP	-1	-0.840	-0.920	9.968	0.076	0.076	0.000	0.000	0.000	0.000
9	A	1	PRO	0	-0.030	-0.024	13.119	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	2	ILE	0	0.012	0.010	14.961	0.014	0.014	0.000	0.000	0.000	0.000
11	A	3	ARG	1	0.957	0.977	17.079	-0.089	-0.089	0.000	0.000	0.000	0.000
12	A	4	ILE	0	-0.031	-0.027	20.206	0.001	0.001	0.000	0.000	0.000	0.000
13	A	5	GLU	-1	-0.916	-0.948	22.328	0.059	0.059	0.000	0.000	0.000	0.000
14	A	6	LEU	0	0.069	0.021	24.662	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	7	PRO	0	-0.002	-0.009	27.293	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	8	THR	0	-0.002	-0.003	25.968	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	9	LEU	0	-0.005	-0.006	26.367	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	10	ILE	0	0.004	0.001	29.893	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	11	ALA	0	-0.055	-0.030	32.287	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	12	LYS	1	0.909	0.972	30.160	0.015	0.015	0.000	0.000	0.000	0.000
21	A	13	LEU	0	-0.031	0.008	33.935	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	14	ASN	0	0.120	0.056	36.697	0.001	0.001	0.000	0.000	0.000	0.000
23	A	15	ALA	0	0.013	0.005	40.214	0.002	0.002	0.000	0.000	0.000	0.000
24	A	16	GLN	0	-0.050	-0.022	42.717	0.001	0.001	0.000	0.000	0.000	0.000
25	A	17	SER	0	-0.010	-0.004	39.551	0.001	0.001	0.000	0.000	0.000	0.000
26	A	18	LYS	1	0.946	0.972	37.642	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	19	LEU	0	0.012	0.011	40.499	0.002	0.002	0.000	0.000	0.000	0.000
28	A	20	ALA	0	0.034	0.020	42.665	0.002	0.002	0.000	0.000	0.000	0.000
29	A	21	LEU	0	0.012	0.004	35.992	0.002	0.002	0.000	0.000	0.000	0.000
30	A	22	GLU	-1	-0.946	-0.962	40.361	0.016	0.016	0.000	0.000	0.000	0.000
31	A	23	GLN	0	0.005	-0.022	42.028	0.002	0.002	0.000	0.000	0.000	0.000
32	A	24	ALA	0	0.000	0.017	40.938	0.001	0.001	0.000	0.000	0.000	0.000
33	A	25	ALA	0	0.019	0.004	40.028	0.002	0.002	0.000	0.000	0.000	0.000
34	A	26	SER	0	-0.049	-0.026	41.763	0.001	0.001	0.000	0.000	0.000	0.000
35	A	27	LEU	0	-0.020	-0.003	44.847	0.001	0.001	0.000	0.000	0.000	0.000
36	A	28	CYS	0	-0.015	-0.006	41.103	0.002	0.002	0.000	0.000	0.000	0.000
37	A	29	ILE	0	0.004	0.009	42.754	0.001	0.001	0.000	0.000	0.000	0.000
38	A	30	GLU	-1	-1.011	-0.994	45.600	0.024	0.024	0.000	0.000	0.000	0.000
39	A	31	ARG	1	0.911	0.950	45.552	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	32	GLN	0	-0.062	-0.007	45.474	0.003	0.003	0.000	0.000	0.000	0.000
41	A	33	HIS	0	0.041	0.018	41.129	0.002	0.002	0.000	0.000	0.000	0.000
42	A	34	PRO	0	0.021	-0.001	37.655	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	35	GLU	-1	-0.946	-0.980	33.009	0.061	0.061	0.000	0.000	0.000	0.000
44	A	36	VAL	0	0.020	-0.001	36.565	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	37	THR	0	-0.011	-0.024	35.672	0.002	0.002	0.000	0.000	0.000	0.000
46	A	38	LEU	0	0.061	0.016	35.503	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	39	GLU	-1	-0.778	-0.888	37.308	0.035	0.035	0.000	0.000	0.000	0.000
48	A	40	HIS	0	0.050	0.031	40.120	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	41	TYR	0	-0.047	-0.031	38.418	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	42	LEU	0	-0.018	-0.018	39.940	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	43	ASP	-1	-0.785	-0.885	42.848	0.022	0.022	0.000	0.000	0.000	0.000
52	A	44	VAL	0	0.002	0.008	44.604	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	45	LEU	0	-0.025	-0.018	41.560	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	46	LEU	0	-0.048	-0.014	46.079	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	47	ASP	-1	-0.857	-0.913	48.783	0.015	0.015	0.000	0.000	0.000	0.000
56	A	48	ASN	0	-0.020	-0.005	48.540	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	49	PRO	0	-0.042	-0.041	50.172	0.000	0.000	0.000	0.000	0.000	0.000
58	A	50	LEU	0	-0.019	-0.008	50.852	0.000	0.000	0.000	0.000	0.000	0.000
59	A	51	SER	0	0.038	0.040	45.717	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	52	ASP	-1	-0.672	-0.812	42.198	0.002	0.002	0.000	0.000	0.000	0.000
61	A	53	VAL	0	0.012	0.000	42.258	0.000	0.000	0.000	0.000	0.000	0.000
62	A	54	ARG	1	0.885	0.944	44.817	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	55	LEU	0	0.004	0.018	47.500	0.000	0.000	0.000	0.000	0.000	0.000
64	A	56	VAL	0	0.001	0.001	43.069	0.000	0.000	0.000	0.000	0.000	0.000
65	A	57	LEU	0	-0.039	-0.016	45.796	0.001	0.001	0.000	0.000	0.000	0.000
66	A	58	LYS	1	0.967	0.988	48.266	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	59	GLN	0	-0.052	-0.024	46.792	0.000	0.000	0.000	0.000	0.000	0.000
68	A	60	ALA	0	-0.053	-0.035	47.099	0.000	0.000	0.000	0.000	0.000	0.000
69	A	61	GLY	0	-0.010	0.010	49.273	0.001	0.001	0.000	0.000	0.000	0.000
70	A	62	LEU	0	-0.047	-0.017	46.983	0.001	0.001	0.000	0.000	0.000	0.000
71	A	63	GLU	-1	-0.915	-0.962	51.220	0.012	0.012	0.000	0.000	0.000	0.000
72	A	64	VAL	0	0.037	-0.009	51.025	0.001	0.001	0.000	0.000	0.000	0.000
73	A	65	ASP	-1	-0.872	-0.924	51.594	0.017	0.017	0.000	0.000	0.000	0.000
74	A	66	GLN	0	-0.045	-0.029	51.026	0.001	0.001	0.000	0.000	0.000	0.000
75	A	67	VAL	0	0.006	-0.001	46.261	0.002	0.002	0.000	0.000	0.000	0.000
76	A	68	LYS	1	0.886	0.949	47.833	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	69	GLN	0	-0.042	-0.014	49.214	0.001	0.001	0.000	0.000	0.000	0.000
78	A	70	ALA	0	-0.042	-0.014	46.593	0.002	0.002	0.000	0.000	0.000	0.000
79	A	71	ILE	0	0.051	0.025	43.857	0.002	0.002	0.000	0.000	0.000	0.000
80	A	72	ALA	0	0.010	0.008	45.347	0.002	0.002	0.000	0.000	0.000	0.000
81	A	73	SER	0	-0.141	-0.062	47.118	0.002	0.002	0.000	0.000	0.000	0.000
82	A	74	THR	0	-0.087	-0.056	42.091	0.002	0.002	0.000	0.000	0.000	0.000
83	A	75	TYR	0	-0.032	-0.034	42.581	0.003	0.003	0.000	0.000	0.000	0.000
84	A	76	SER	0	-0.057	-0.029	41.771	0.001	0.001	0.000	0.000	0.000	0.000
85	A	77	ARG	1	0.962	0.976	43.841	-0.044	-0.044	0.000	0.000	0.000	0.000
86	A	78	GLU	-1	-0.860	-0.918	45.204	0.035	0.035	0.000	0.000	0.000	0.000
87	A	79	GLN	0	-0.116	-0.066	40.123	0.004	0.004	0.000	0.000	0.000	0.000
88	A	80	VAL	0	0.024	0.005	44.064	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	81	LEU	0	-0.037	-0.004	41.267	0.003	0.003	0.000	0.000	0.000	0.000
90	A	82	ASP	-1	-0.902	-0.939	39.093	0.053	0.053	0.000	0.000	0.000	0.000
91	A	83	THR	0	-0.066	-0.050	35.958	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	84	TYR	0	-0.023	-0.010	38.781	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	85	PRO	0	0.039	0.025	37.594	0.002	0.002	0.000	0.000	0.000	0.000
94	A	86	ALA	0	-0.003	0.009	33.417	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	87	PHE	0	-0.004	-0.015	32.328	0.000	0.000	0.000	0.000	0.000	0.000
96	A	88	SER	0	0.055	0.040	32.083	0.004	0.004	0.000	0.000	0.000	0.000
97	A	89	PRO	0	0.019	-0.010	26.600	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	90	LEU	0	0.014	0.028	27.777	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	91	LEU	0	0.016	-0.002	29.348	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	92	VAL	0	0.002	0.002	26.568	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	93	GLU	-1	-0.887	-0.928	24.098	0.062	0.062	0.000	0.000	0.000	0.000
102	A	94	LEU	0	0.011	0.005	26.869	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	95	LEU	0	-0.022	-0.005	29.961	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	96	GLN	0	0.013	0.019	21.574	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	97	GLU	-1	-0.830	-0.875	25.805	0.023	0.023	0.000	0.000	0.000	0.000
106	A	98	ALA	0	0.025	0.020	27.881	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	99	TRP	0	0.006	0.012	27.511	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	100	LEU	0	-0.013	-0.010	24.197	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	101	LEU	0	0.027	0.019	27.955	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	102	SER	0	-0.017	-0.037	30.914	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	103	SER	0	-0.086	-0.027	29.114	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	104	THR	0	-0.029	-0.026	27.534	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	105	GLU	-1	-0.890	-0.954	30.389	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	106	LEU	0	-0.052	-0.020	33.491	0.001	0.001	0.000	0.000	0.000	0.000
115	A	107	GLU	-1	-0.965	-0.962	34.979	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	108	GLN	0	-0.014	-0.004	35.474	0.002	0.002	0.000	0.000	0.000	0.000
117	A	109	ALA	0	-0.039	-0.022	35.060	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	110	GLU	-1	-0.876	-0.951	35.736	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	111	LEU	0	-0.055	-0.031	32.164	0.000	0.000	0.000	0.000	0.000	0.000
120	A	112	ARG	1	0.829	0.891	35.648	0.005	0.005	0.000	0.000	0.000	0.000
121	A	113	SER	0	-0.006	-0.063	37.817	0.002	0.002	0.000	0.000	0.000	0.000
122	A	114	GLY	0	0.030	0.007	39.496	0.002	0.002	0.000	0.000	0.000	0.000
123	A	115	ALA	0	-0.020	-0.009	35.030	0.001	0.001	0.000	0.000	0.000	0.000
124	A	116	ILE	0	0.005	-0.009	34.393	0.002	0.002	0.000	0.000	0.000	0.000
125	A	117	PHE	0	0.018	0.009	35.510	0.003	0.003	0.000	0.000	0.000	0.000
126	A	118	LEU	0	0.034	0.021	35.346	0.002	0.002	0.000	0.000	0.000	0.000
127	A	119	ALA	0	-0.008	0.004	31.522	0.002	0.002	0.000	0.000	0.000	0.000
128	A	120	ALA	0	0.011	-0.005	32.710	0.003	0.003	0.000	0.000	0.000	0.000
129	A	121	LEU	0	-0.029	-0.009	34.511	0.003	0.003	0.000	0.000	0.000	0.000
130	A	122	THR	0	-0.053	-0.043	31.566	0.001	0.001	0.000	0.000	0.000	0.000
131	A	123	ARG	1	0.862	0.937	25.228	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	124	ALA	0	0.034	0.020	31.898	0.003	0.003	0.000	0.000	0.000	0.000
133	A	125	ASP	-1	-0.939	-0.976	30.350	0.053	0.053	0.000	0.000	0.000	0.000
134	A	126	ARG	1	0.816	0.911	25.842	-0.062	-0.062	0.000	0.000	0.000	0.000
135	A	127	TYR	0	-0.076	-0.098	27.556	0.003	0.003	0.000	0.000	0.000	0.000
136	A	128	LEU	0	-0.012	0.004	33.009	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	129	SER	0	-0.009	-0.002	36.611	0.002	0.002	0.000	0.000	0.000	0.000
138	A	130	PHE	0	0.040	0.004	38.709	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	131	LYS	1	0.962	0.971	40.024	-0.032	-0.032	0.000	0.000	0.000	0.000
140	A	132	LEU	0	0.019	0.013	40.755	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	133	ILE	0	-0.015	0.006	36.466	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	134	SER	0	-0.043	-0.025	40.511	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	135	LEU	0	-0.065	-0.027	43.862	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	136	PHE	0	0.044	0.010	41.024	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	137	GLU	-1	-0.903	-0.945	42.218	0.029	0.029	0.000	0.000	0.000	0.000
146	A	138	GLY	0	-0.023	-0.004	43.411	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	139	ILE	0	-0.017	0.001	42.315	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	140	ASN	0	0.018	0.015	42.198	0.000	0.000	0.000	0.000	0.000	0.000
149	A	141	ARG	1	0.911	0.943	36.794	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	142	GLU	-1	-0.902	-0.951	37.374	0.011	0.011	0.000	0.000	0.000	0.000
151	A	143	ASN	0	-0.045	-0.033	39.258	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	144	LEU	0	0.022	0.014	40.052	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	145	LYS	1	0.890	0.940	32.942	0.001	0.001	0.000	0.000	0.000	0.000
154	A	146	LYS	1	0.887	0.951	38.557	0.005	0.005	0.000	0.000	0.000	0.000
155	A	147	HIS	0	-0.008	-0.022	40.560	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	148	PHE	0	0.036	0.042	39.311	0.000	0.000	0.000	0.000	0.000	0.000
157	A	149	ALA	0	0.041	0.001	42.099	0.001	0.001	0.000	0.000	0.000	0.000
158	A	150	MET	0	-0.042	-0.015	43.879	0.000	0.000	0.000	0.000	0.000	0.000
159	A	151	ILE	0	-0.047	-0.027	44.161	0.001	0.001	0.000	0.000	0.000	0.000
160	A	152	LEU	0	-0.047	-0.008	42.468	0.001	0.001	0.000	0.000	0.000	0.000
161	A	153	SER	0	-0.017	-0.004	46.564	0.000	0.000	0.000	0.000	0.000	0.000
162	A	154	ASP	-1	-0.892	-0.950	48.876	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	155	SER	0	-0.096	-0.048	45.585	0.001	0.001	0.000	0.000	0.000	0.000
164	A	156	ALA	0	-0.009	-0.025	48.256	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	157	GLU	-1	-0.793	-0.869	42.113	0.006	0.006	0.000	0.000	0.000	0.000
166	A	158	THR	0	-0.044	0.001	43.557	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-7:HIS)