FMO DATABASE

FMODB ID: 765GK

Calculation Name: 2Z8U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z8U

Chain ID: A

ChEMBL ID:

UniProt ID: Q57930

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	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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1520309.824939
FMO2-HF: Nuclear repulsion	1455769.218898
FMO2-HF: Total energy	-64540.60604
FMO2-MP2: Total energy	-64729.193671

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:3:PRO)

Summations of interaction energy for fragment #1(A:3:PRO)

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.
-11.017	-4.039	4.088	-3.622	-7.446	-0.015

Interaction energy analysis for fragmet #1(A:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.016

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	ILE	0	-0.008	-0.012	3.482	-2.136	-0.426	0.020	-0.897	-0.833	0.002
4	A	6	LYS	1	0.958	0.988	6.087	0.835	0.835	0.000	0.000	0.000	0.000
5	A	7	ILE	0	0.020	0.009	9.336	-0.061	-0.061	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.065	-0.029	12.084	0.053	0.053	0.000	0.000	0.000	0.000
7	A	9	ASN	0	-0.061	-0.035	14.611	0.059	0.059	0.000	0.000	0.000	0.000
8	A	10	VAL	0	0.010	0.013	16.698	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.019	0.001	19.286	0.015	0.015	0.000	0.000	0.000	0.000
10	A	12	VAL	0	-0.003	-0.002	22.433	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	13	SER	0	-0.036	-0.014	24.836	0.003	0.003	0.000	0.000	0.000	0.000
12	A	14	THR	0	0.022	-0.021	28.291	0.004	0.004	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.787	0.874	31.230	0.041	0.041	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.042	0.027	34.832	0.003	0.003	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.106	0.063	37.097	0.004	0.004	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.868	-0.935	40.194	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	19	ASN	0	-0.060	-0.031	42.921	0.001	0.001	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.066	0.059	39.900	0.001	0.001	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.811	-0.911	44.029	-0.045	-0.045	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.036	-0.035	40.342	0.000	0.000	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.941	-0.962	43.806	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.907	-0.953	46.698	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.005	-0.010	40.478	0.000	0.000	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.025	-0.025	43.050	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	27	MET	0	-0.063	-0.014	44.036	0.001	0.001	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.043	-0.014	42.900	0.002	0.002	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.041	-0.022	37.732	0.000	0.000	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.874	-0.938	40.366	-0.049	-0.049	0.000	0.000	0.000	0.000
29	A	31	ASN	0	-0.129	-0.075	35.981	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.061	0.036	38.099	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.822	-0.865	36.406	-0.088	-0.088	0.000	0.000	0.000	0.000
32	A	41	GLY	0	0.003	-0.006	37.695	0.000	0.000	0.000	0.000	0.000	0.000
33	A	42	LEU	0	-0.028	-0.005	37.877	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	43	VAL	0	-0.013	-0.014	33.308	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	44	CYS	0	0.021	0.028	34.273	0.004	0.004	0.000	0.000	0.000	0.000
36	A	45	ARG	1	0.771	0.837	31.538	0.092	0.092	0.000	0.000	0.000	0.000
37	A	46	LEU	0	0.061	0.046	30.785	0.006	0.006	0.000	0.000	0.000	0.000
38	A	47	SER	0	-0.001	-0.014	30.797	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	48	VAL	0	0.003	0.019	29.608	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	49	PRO	0	0.003	-0.005	26.056	0.009	0.009	0.000	0.000	0.000	0.000
41	A	50	LYS	1	0.950	0.970	26.286	0.124	0.124	0.000	0.000	0.000	0.000
42	A	51	VAL	0	-0.021	-0.002	25.024	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	52	ALA	0	0.026	0.017	27.397	0.009	0.009	0.000	0.000	0.000	0.000
44	A	53	LEU	0	-0.004	-0.016	28.590	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.006	0.011	31.214	0.000	0.000	0.000	0.000	0.000	0.000
46	A	55	ILE	0	0.039	0.024	33.399	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	56	PHE	0	0.007	-0.001	33.463	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	57	ARG	1	0.977	0.972	38.643	0.046	0.046	0.000	0.000	0.000	0.000
49	A	58	SER	0	-0.040	-0.016	38.302	0.002	0.002	0.000	0.000	0.000	0.000
50	A	59	GLY	0	0.045	0.020	39.144	0.002	0.002	0.000	0.000	0.000	0.000
51	A	60	LYS	1	0.872	0.946	30.557	0.091	0.091	0.000	0.000	0.000	0.000
52	A	61	VAL	0	0.027	0.013	31.516	0.000	0.000	0.000	0.000	0.000	0.000
53	A	62	ASN	0	-0.034	-0.023	28.662	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	63	CYS	0	-0.014	0.000	26.907	0.004	0.004	0.000	0.000	0.000	0.000
55	A	64	THR	0	0.007	0.001	24.118	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	65	GLY	0	0.041	0.011	22.590	0.012	0.012	0.000	0.000	0.000	0.000
57	A	66	ALA	0	0.002	0.011	22.111	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	67	LYS	1	0.870	0.896	17.976	0.132	0.132	0.000	0.000	0.000	0.000
59	A	68	SER	0	0.002	-0.015	17.315	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	69	LYS	1	0.891	0.925	19.372	0.057	0.057	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.771	-0.867	21.049	-0.070	-0.070	0.000	0.000	0.000	0.000
62	A	71	GLU	-1	-0.806	-0.874	22.393	-0.129	-0.129	0.000	0.000	0.000	0.000
63	A	72	ALA	0	0.048	0.007	23.975	0.004	0.004	0.000	0.000	0.000	0.000
64	A	73	GLU	-1	-0.872	-0.935	25.837	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	74	ILE	0	-0.019	-0.014	27.567	0.007	0.007	0.000	0.000	0.000	0.000
66	A	75	ALA	0	-0.023	-0.010	28.645	0.004	0.004	0.000	0.000	0.000	0.000
67	A	76	ILE	0	0.016	0.002	28.373	0.003	0.003	0.000	0.000	0.000	0.000
68	A	77	LYS	1	0.892	0.942	31.333	0.036	0.036	0.000	0.000	0.000	0.000
69	A	78	LYS	1	0.841	0.942	31.149	0.057	0.057	0.000	0.000	0.000	0.000
70	A	79	ILE	0	0.100	0.047	34.276	0.002	0.002	0.000	0.000	0.000	0.000
71	A	80	ILE	0	-0.031	-0.012	34.510	0.002	0.002	0.000	0.000	0.000	0.000
72	A	81	LYS	1	0.920	0.967	37.742	0.025	0.025	0.000	0.000	0.000	0.000
73	A	82	GLU	-1	-0.912	-0.963	37.730	-0.046	-0.046	0.000	0.000	0.000	0.000
74	A	83	LEU	0	-0.001	-0.007	39.349	0.001	0.001	0.000	0.000	0.000	0.000
75	A	84	LYS	1	0.821	0.905	41.848	0.021	0.021	0.000	0.000	0.000	0.000
76	A	85	ASP	-1	-0.944	-0.981	43.668	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	86	ALA	0	-0.049	-0.016	45.260	0.001	0.001	0.000	0.000	0.000	0.000
78	A	87	GLY	0	-0.026	-0.008	46.955	0.000	0.000	0.000	0.000	0.000	0.000
79	A	88	ILE	0	-0.044	-0.014	43.652	0.000	0.000	0.000	0.000	0.000	0.000
80	A	89	ASP	-1	-0.928	-0.968	44.546	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	90	VAL	0	-0.048	-0.032	39.809	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	91	ILE	0	-0.040	-0.012	37.177	0.003	0.003	0.000	0.000	0.000	0.000
83	A	92	GLU	-1	-0.763	-0.873	37.438	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	93	ASN	0	-0.123	-0.078	34.252	0.000	0.000	0.000	0.000	0.000	0.000
85	A	94	PRO	0	0.023	0.037	32.814	0.003	0.003	0.000	0.000	0.000	0.000
86	A	95	GLU	-1	-0.799	-0.884	29.324	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	96	ILE	0	-0.014	0.011	26.048	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	97	LYS	1	0.811	0.890	25.116	0.067	0.067	0.000	0.000	0.000	0.000
89	A	98	ILE	0	0.034	0.009	19.106	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	99	GLN	0	-0.059	-0.038	22.578	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	100	ASN	0	0.052	0.030	18.559	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	101	MET	0	-0.001	0.012	14.815	0.010	0.010	0.000	0.000	0.000	0.000
93	A	102	VAL	0	0.009	0.021	13.761	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.016	0.007	9.615	0.026	0.026	0.000	0.000	0.000	0.000
95	A	104	THR	0	-0.056	-0.040	8.546	0.035	0.035	0.000	0.000	0.000	0.000
96	A	105	ALA	0	0.049	0.019	3.011	-0.296	-0.021	0.048	-0.089	-0.234	0.000
97	A	106	ASP	-1	-0.850	-0.930	3.328	-1.600	-1.181	0.012	-0.093	-0.338	0.001
98	A	107	LEU	0	-0.006	-0.006	2.891	-4.256	-2.102	1.617	-1.478	-2.294	-0.017
99	A	108	GLY	0	-0.058	-0.021	3.506	-1.003	-0.340	0.059	-0.207	-0.515	-0.002
100	A	109	ILE	0	-0.056	-0.033	4.447	0.542	0.590	-0.001	-0.011	-0.037	0.000
101	A	110	GLU	-1	-0.875	-0.942	7.769	-0.641	-0.641	0.000	0.000	0.000	0.000
102	A	111	PRO	0	-0.068	-0.019	9.427	0.070	0.070	0.000	0.000	0.000	0.000
103	A	112	ASN	0	-0.039	-0.044	11.740	0.033	0.033	0.000	0.000	0.000	0.000
104	A	113	LEU	0	-0.027	-0.025	13.499	0.000	0.000	0.000	0.000	0.000	0.000
105	A	114	ASP	-1	-0.797	-0.896	16.124	-0.256	-0.256	0.000	0.000	0.000	0.000
106	A	115	ASP	-1	-0.848	-0.910	17.080	-0.226	-0.226	0.000	0.000	0.000	0.000
107	A	116	ILE	0	-0.034	-0.034	12.038	0.002	0.002	0.000	0.000	0.000	0.000
108	A	117	ALA	0	0.005	-0.004	16.249	0.015	0.015	0.000	0.000	0.000	0.000
109	A	118	LEU	0	-0.074	-0.014	19.317	0.026	0.026	0.000	0.000	0.000	0.000
110	A	119	MET	0	-0.074	-0.033	18.070	0.024	0.024	0.000	0.000	0.000	0.000
111	A	120	VAL	0	-0.006	0.011	14.630	0.003	0.003	0.000	0.000	0.000	0.000
112	A	121	GLU	-1	-0.919	-0.940	17.972	-0.157	-0.157	0.000	0.000	0.000	0.000
113	A	122	GLY	0	-0.036	-0.029	18.611	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	123	THR	0	-0.060	-0.057	16.035	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	124	GLU	-1	-0.895	-0.953	18.770	-0.191	-0.191	0.000	0.000	0.000	0.000
116	A	125	TYR	0	-0.101	-0.073	18.740	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	126	GLU	-1	-0.755	-0.867	20.880	-0.172	-0.172	0.000	0.000	0.000	0.000
118	A	127	PRO	0	-0.021	0.003	21.779	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	128	GLU	-1	-0.987	-0.984	23.282	-0.155	-0.155	0.000	0.000	0.000	0.000
120	A	129	GLN	0	-0.123	-0.065	25.784	0.012	0.012	0.000	0.000	0.000	0.000
121	A	130	PHE	0	-0.070	-0.048	18.088	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	131	PRO	0	-0.011	0.013	20.029	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	132	GLY	0	-0.022	-0.033	16.872	-0.043	-0.043	0.000	0.000	0.000	0.000
124	A	133	LEU	0	-0.003	0.024	14.020	0.033	0.033	0.000	0.000	0.000	0.000
125	A	134	VAL	0	-0.012	-0.013	15.158	-0.064	-0.064	0.000	0.000	0.000	0.000
126	A	135	TYR	0	0.023	0.000	11.823	0.019	0.019	0.000	0.000	0.000	0.000
127	A	136	ARG	1	0.784	0.864	15.672	0.199	0.199	0.000	0.000	0.000	0.000
128	A	137	LEU	0	0.014	0.025	12.072	0.012	0.012	0.000	0.000	0.000	0.000
129	A	138	ASP	-1	-0.792	-0.884	16.733	-0.194	-0.194	0.000	0.000	0.000	0.000
130	A	139	ASP	-1	-0.842	-0.886	17.134	-0.104	-0.104	0.000	0.000	0.000	0.000
131	A	140	PRO	0	0.014	0.009	13.692	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	141	LYS	1	0.935	0.965	16.653	0.148	0.148	0.000	0.000	0.000	0.000
133	A	142	VAL	0	-0.058	-0.026	13.370	0.002	0.002	0.000	0.000	0.000	0.000
134	A	143	VAL	0	0.017	0.011	16.597	0.014	0.014	0.000	0.000	0.000	0.000
135	A	144	VAL	0	-0.011	-0.005	10.844	-0.038	-0.038	0.000	0.000	0.000	0.000
136	A	145	LEU	0	-0.021	0.002	12.767	0.066	0.066	0.000	0.000	0.000	0.000
137	A	146	ILE	0	0.030	0.006	9.946	-0.152	-0.152	0.000	0.000	0.000	0.000
138	A	147	PHE	0	-0.021	-0.013	11.244	0.121	0.121	0.000	0.000	0.000	0.000
139	A	148	GLY	0	0.077	0.033	11.594	-0.078	-0.078	0.000	0.000	0.000	0.000
140	A	149	SER	0	-0.001	-0.001	11.386	0.003	0.003	0.000	0.000	0.000	0.000
141	A	150	GLY	0	0.056	0.043	7.955	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	151	LYS	1	0.918	0.966	7.190	0.338	0.338	0.000	0.000	0.000	0.000
143	A	152	VAL	0	0.009	0.004	5.857	0.131	0.131	0.000	0.000	0.000	0.000
144	A	153	VAL	0	-0.051	-0.035	8.512	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	154	ILE	0	0.014	0.015	7.754	0.049	0.049	0.000	0.000	0.000	0.000
146	A	155	THR	0	-0.048	-0.028	11.853	0.062	0.062	0.000	0.000	0.000	0.000
147	A	156	GLY	0	0.048	0.014	15.499	0.002	0.002	0.000	0.000	0.000	0.000
148	A	157	LEU	0	-0.024	-0.005	11.860	0.041	0.041	0.000	0.000	0.000	0.000
149	A	158	LYS	1	0.845	0.904	16.483	0.190	0.190	0.000	0.000	0.000	0.000
150	A	159	SER	0	-0.027	-0.044	16.053	0.030	0.030	0.000	0.000	0.000	0.000
151	A	160	GLU	-1	-0.806	-0.924	11.704	-0.268	-0.268	0.000	0.000	0.000	0.000
152	A	161	GLU	-1	-0.919	-0.951	11.444	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	162	ASP	-1	-0.817	-0.893	11.384	-0.220	-0.220	0.000	0.000	0.000	0.000
154	A	163	ALA	0	0.019	0.010	9.394	-0.059	-0.059	0.000	0.000	0.000	0.000
155	A	164	LYS	1	0.903	0.957	6.923	-0.102	-0.102	0.000	0.000	0.000	0.000
156	A	165	ARG	1	0.775	0.866	7.707	0.063	0.063	0.000	0.000	0.000	0.000
157	A	166	ALA	0	0.017	0.004	10.385	0.018	0.018	0.000	0.000	0.000	0.000
158	A	167	LEU	0	0.025	0.011	2.378	-0.759	0.097	0.525	-0.341	-1.039	0.001
159	A	168	LYS	1	0.796	0.884	6.060	-0.446	-0.446	0.000	0.000	0.000	0.000
160	A	169	LYS	1	0.878	0.920	6.916	0.236	0.236	0.000	0.000	0.000	0.000
161	A	170	ILE	0	0.021	0.018	7.216	0.034	0.034	0.000	0.000	0.000	0.000
162	A	171	LEU	0	0.043	0.018	2.395	-1.180	-0.327	1.808	-0.506	-2.156	0.000
163	A	172	ASP	-1	-0.872	-0.888	6.331	0.251	0.251	0.000	0.000	0.000	0.000
164	A	173	THR	0	0.099	0.043	9.293	0.005	0.005	0.000	0.000	0.000	0.000
165	A	174	ILE	0	0.023	0.016	8.026	0.020	0.020	0.000	0.000	0.000	0.000
166	A	175	LYS	1	0.756	0.852	6.176	0.261	0.261	0.000	0.000	0.000	0.000
167	A	176	GLU	-1	-0.981	-0.993	10.272	-0.118	-0.118	0.000	0.000	0.000	0.000
168	A	177	VAL	0	-0.008	0.010	13.176	0.030	0.030	0.000	0.000	0.000	0.000
169	A	178	GLN	0	-0.048	-0.006	11.839	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PRO)