FMO DATABASE

FMODB ID: R86Y8

Calculation Name: 4ZW0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZW0

Chain ID: A

ChEMBL ID:

UniProt ID: C6XFU0

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	142
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1359166.153837
FMO2-HF: Nuclear repulsion	1301407.832408
FMO2-HF: Total energy	-57758.321429
FMO2-MP2: Total energy	-57922.4515

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:LEU)

Summations of interaction energy for fragment #1(A:7:LEU)

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.
-4.209	0.804	6.363	-2.733	-8.643	-0.015

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / 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	9	ALA	0	-0.057	-0.034	3.678	-1.089	0.992	-0.002	-1.153	-0.925	0.004
4	A	10	LYS	1	0.775	0.888	6.411	1.725	1.725	0.000	0.000	0.000	0.000
5	A	11	ASP	-1	-0.772	-0.901	10.037	-0.457	-0.457	0.000	0.000	0.000	0.000
6	A	12	ILE	0	0.022	0.019	13.404	0.028	0.028	0.000	0.000	0.000	0.000
7	A	13	VAL	0	0.040	0.007	16.468	0.042	0.042	0.000	0.000	0.000	0.000
8	A	14	GLU	-1	-0.866	-0.923	11.932	-1.056	-1.056	0.000	0.000	0.000	0.000
9	A	15	LEU	0	-0.022	-0.001	12.083	0.042	0.042	0.000	0.000	0.000	0.000
10	A	16	MET	0	-0.053	-0.036	15.342	0.051	0.051	0.000	0.000	0.000	0.000
11	A	17	ARG	1	0.858	0.935	16.523	0.538	0.538	0.000	0.000	0.000	0.000
12	A	18	PHE	0	0.025	0.009	13.260	0.011	0.011	0.000	0.000	0.000	0.000
13	A	19	LEU	0	0.000	0.020	16.049	0.036	0.036	0.000	0.000	0.000	0.000
14	A	20	PRO	0	0.024	0.017	18.977	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	21	HIS	0	-0.037	-0.015	20.812	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	22	ARG	1	0.867	0.924	21.233	0.205	0.205	0.000	0.000	0.000	0.000
17	A	23	TYR	0	0.048	0.032	24.655	0.010	0.010	0.000	0.000	0.000	0.000
18	A	24	PRO	0	-0.040	-0.025	26.440	0.004	0.004	0.000	0.000	0.000	0.000
19	A	25	PHE	0	0.018	-0.024	24.884	0.005	0.005	0.000	0.000	0.000	0.000
20	A	26	LEU	0	-0.005	0.024	18.412	0.001	0.001	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.060	-0.041	20.093	0.004	0.004	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.007	-0.012	14.582	0.013	0.013	0.000	0.000	0.000	0.000
23	A	29	ASP	-1	-0.798	-0.895	16.139	-0.275	-0.275	0.000	0.000	0.000	0.000
24	A	30	LYS	1	0.933	0.949	11.343	0.561	0.561	0.000	0.000	0.000	0.000
25	A	31	VAL	0	0.010	0.016	7.614	0.115	0.115	0.000	0.000	0.000	0.000
26	A	32	VAL	0	-0.015	-0.007	5.855	-0.285	-0.285	0.000	0.000	0.000	0.000
27	A	33	ASN	0	0.013	-0.012	2.233	-0.630	-0.501	3.461	-1.340	-2.250	0.004
28	A	34	ILE	0	0.033	0.025	2.907	-1.214	-0.164	0.981	0.228	-2.259	-0.016
29	A	35	GLN	0	-0.031	-0.020	2.508	-2.784	-0.118	1.801	-1.546	-2.921	-0.007
30	A	36	ARG	1	0.840	0.892	3.010	-0.053	-0.966	0.122	1.078	-0.288	0.000
31	A	37	ASP	-1	-0.691	-0.832	6.447	-0.148	-0.148	0.000	0.000	0.000	0.000
32	A	38	GLU	-1	-0.877	-0.907	6.497	0.952	0.952	0.000	0.000	0.000	0.000
33	A	39	SER	0	0.019	-0.002	5.404	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.044	0.035	5.310	-0.164	-0.164	0.000	0.000	0.000	0.000
35	A	41	ILE	0	-0.029	-0.001	5.983	0.178	0.178	0.000	0.000	0.000	0.000
36	A	42	GLY	0	0.054	0.035	8.375	-0.160	-0.160	0.000	0.000	0.000	0.000
37	A	43	ILE	0	-0.058	-0.035	10.649	0.065	0.065	0.000	0.000	0.000	0.000
38	A	44	LYS	1	0.853	0.928	13.624	0.166	0.166	0.000	0.000	0.000	0.000
39	A	45	ASN	0	-0.044	-0.030	17.298	0.041	0.041	0.000	0.000	0.000	0.000
40	A	46	VAL	0	0.018	0.021	19.988	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	47	THR	0	-0.003	-0.012	23.252	0.009	0.009	0.000	0.000	0.000	0.000
42	A	48	PHE	0	0.060	0.012	26.345	0.002	0.002	0.000	0.000	0.000	0.000
43	A	49	ASN	0	-0.023	0.000	28.957	0.009	0.009	0.000	0.000	0.000	0.000
44	A	50	GLU	-1	-0.751	-0.881	24.536	-0.153	-0.153	0.000	0.000	0.000	0.000
45	A	51	PRO	0	0.030	0.017	28.358	0.009	0.009	0.000	0.000	0.000	0.000
46	A	52	HIS	1	0.876	0.937	25.497	0.119	0.119	0.000	0.000	0.000	0.000
47	A	53	PHE	0	-0.053	-0.037	26.936	0.008	0.008	0.000	0.000	0.000	0.000
48	A	54	MET	0	-0.001	0.010	32.440	0.004	0.004	0.000	0.000	0.000	0.000
49	A	55	GLY	0	0.014	0.010	34.780	0.004	0.004	0.000	0.000	0.000	0.000
50	A	56	HIS	0	-0.060	-0.023	30.630	0.008	0.008	0.000	0.000	0.000	0.000
51	A	57	PHE	0	0.023	-0.013	32.211	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	58	PRO	0	0.053	0.038	35.799	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.008	0.003	38.118	0.003	0.003	0.000	0.000	0.000	0.000
54	A	60	ARG	1	0.909	0.955	34.119	0.037	0.037	0.000	0.000	0.000	0.000
55	A	61	PRO	0	-0.021	0.011	31.155	0.001	0.001	0.000	0.000	0.000	0.000
56	A	62	VAL	0	0.004	-0.012	28.750	0.001	0.001	0.000	0.000	0.000	0.000
57	A	63	MET	0	-0.007	0.002	22.260	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	64	PRO	0	0.005	0.003	26.791	0.007	0.007	0.000	0.000	0.000	0.000
59	A	65	GLY	0	0.062	0.022	25.256	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	66	VAL	0	0.025	-0.009	24.437	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	67	LEU	0	0.009	0.003	24.155	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	68	ILE	0	-0.023	0.010	19.970	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	69	LEU	0	-0.014	-0.010	19.682	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	70	GLU	-1	-0.796	-0.881	20.152	-0.125	-0.125	0.000	0.000	0.000	0.000
65	A	71	GLY	0	0.009	0.008	18.464	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	72	MET	0	-0.057	-0.043	15.618	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	73	ALA	0	0.029	0.014	15.649	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	74	GLN	0	-0.007	-0.013	16.943	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	75	THR	0	0.008	-0.011	11.005	-0.054	-0.054	0.000	0.000	0.000	0.000
70	A	76	ALA	0	-0.031	-0.001	11.903	-0.039	-0.039	0.000	0.000	0.000	0.000
71	A	77	GLY	0	0.045	0.020	13.115	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	78	ALA	0	0.006	0.006	12.489	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	79	ILE	0	-0.024	-0.013	7.713	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	80	CYS	0	-0.042	-0.016	10.671	0.050	0.050	0.000	0.000	0.000	0.000
75	A	81	ALA	0	-0.016	0.001	13.405	0.021	0.021	0.000	0.000	0.000	0.000
76	A	82	ILE	0	-0.006	-0.008	9.398	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	83	HIS	0	-0.032	-0.014	10.191	0.012	0.012	0.000	0.000	0.000	0.000
78	A	84	ASN	0	-0.066	-0.022	12.015	0.056	0.056	0.000	0.000	0.000	0.000
79	A	85	GLY	0	-0.002	0.015	14.824	0.019	0.019	0.000	0.000	0.000	0.000
80	A	86	PHE	0	-0.064	-0.025	16.464	0.017	0.017	0.000	0.000	0.000	0.000
81	A	87	ASP	-1	-0.882	-0.969	16.954	-0.258	-0.258	0.000	0.000	0.000	0.000
82	A	88	GLN	0	-0.008	0.007	19.124	0.031	0.031	0.000	0.000	0.000	0.000
83	A	89	TYR	0	-0.010	-0.013	21.920	0.014	0.014	0.000	0.000	0.000	0.000
84	A	90	ALA	0	-0.002	0.011	22.793	0.017	0.017	0.000	0.000	0.000	0.000
85	A	91	PRO	0	-0.032	-0.024	22.711	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	92	PRO	0	0.001	0.012	20.400	0.010	0.010	0.000	0.000	0.000	0.000
87	A	93	TYR	0	-0.006	-0.009	22.549	0.000	0.000	0.000	0.000	0.000	0.000
88	A	94	LEU	0	-0.006	-0.008	22.611	0.008	0.008	0.000	0.000	0.000	0.000
89	A	95	MET	0	-0.029	-0.018	24.463	0.004	0.004	0.000	0.000	0.000	0.000
90	A	96	SER	0	-0.013	-0.017	24.714	0.007	0.007	0.000	0.000	0.000	0.000
91	A	97	ILE	0	-0.017	0.000	23.090	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	98	ASP	-1	-0.795	-0.872	23.859	0.032	0.032	0.000	0.000	0.000	0.000
93	A	99	LYS	1	0.818	0.872	23.269	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	100	ALA	0	-0.004	0.014	23.567	0.003	0.003	0.000	0.000	0.000	0.000
95	A	101	ARG	1	0.921	0.969	23.678	-0.034	-0.034	0.000	0.000	0.000	0.000
96	A	102	PHE	0	0.002	-0.001	23.546	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	103	ARG	1	0.766	0.846	21.522	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	104	LYS	1	0.985	0.999	22.628	0.027	0.027	0.000	0.000	0.000	0.000
99	A	105	PRO	0	-0.038	-0.003	25.223	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	106	VAL	0	0.029	0.005	22.203	0.002	0.002	0.000	0.000	0.000	0.000
101	A	107	PHE	0	-0.009	-0.017	25.347	0.000	0.000	0.000	0.000	0.000	0.000
102	A	108	PRO	0	-0.065	-0.042	25.434	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	109	GLY	0	0.024	0.021	25.192	0.008	0.008	0.000	0.000	0.000	0.000
104	A	110	ASP	-1	-0.817	-0.892	21.679	-0.071	-0.071	0.000	0.000	0.000	0.000
105	A	111	ARG	1	0.863	0.910	11.972	0.209	0.209	0.000	0.000	0.000	0.000
106	A	112	LEU	0	-0.012	-0.006	17.513	0.023	0.023	0.000	0.000	0.000	0.000
107	A	113	GLU	-1	-0.822	-0.892	11.997	-0.140	-0.140	0.000	0.000	0.000	0.000
108	A	114	TYR	0	-0.025	-0.008	13.080	0.057	0.057	0.000	0.000	0.000	0.000
109	A	115	HIS	0	0.039	0.018	9.778	0.023	0.023	0.000	0.000	0.000	0.000
110	A	116	VAL	0	-0.020	-0.014	9.825	0.025	0.025	0.000	0.000	0.000	0.000
111	A	117	ASN	0	-0.018	-0.019	9.537	0.080	0.080	0.000	0.000	0.000	0.000
112	A	118	LYS	1	0.813	0.912	10.525	-0.199	-0.199	0.000	0.000	0.000	0.000
113	A	119	VAL	0	-0.014	0.002	12.149	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	120	ARG	1	0.808	0.897	15.558	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	121	ASN	0	0.013	-0.033	13.547	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	122	ARG	1	0.955	0.975	16.607	-0.079	-0.079	0.000	0.000	0.000	0.000
117	A	123	VAL	0	-0.014	-0.003	19.428	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	124	ASP	-1	-0.784	-0.860	21.166	-0.051	-0.051	0.000	0.000	0.000	0.000
119	A	125	LEU	0	-0.009	0.011	21.070	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	126	TRP	0	0.040	0.003	16.467	0.022	0.022	0.000	0.000	0.000	0.000
121	A	127	LYS	1	0.803	0.873	17.569	-0.048	-0.048	0.000	0.000	0.000	0.000
122	A	128	PHE	0	0.079	0.046	10.678	0.023	0.023	0.000	0.000	0.000	0.000
123	A	129	GLN	0	-0.015	0.007	15.129	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	130	CYS	0	-0.042	-0.027	14.214	0.004	0.004	0.000	0.000	0.000	0.000
125	A	131	CYS	0	-0.038	-0.025	13.737	0.018	0.018	0.000	0.000	0.000	0.000
126	A	132	ALA	0	0.031	0.021	14.609	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	133	LYS	1	0.861	0.926	11.518	-0.114	-0.114	0.000	0.000	0.000	0.000
128	A	134	VAL	0	0.039	0.021	16.719	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.894	-0.950	17.364	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.046	-0.033	13.621	0.032	0.032	0.000	0.000	0.000	0.000
131	A	137	THR	0	-0.021	0.014	16.448	0.018	0.018	0.000	0.000	0.000	0.000
132	A	138	VAL	0	-0.024	-0.020	17.225	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	139	VAL	0	0.008	0.004	19.248	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	140	ALA	0	0.007	-0.011	19.783	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.816	-0.866	18.956	0.058	0.058	0.000	0.000	0.000	0.000
136	A	142	ALA	0	0.043	0.011	19.106	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.830	-0.876	18.855	0.049	0.049	0.000	0.000	0.000	0.000
138	A	144	ILE	0	0.027	0.004	18.299	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	145	CYS	0	-0.060	-0.038	19.147	0.009	0.009	0.000	0.000	0.000	0.000
140	A	146	ALA	0	0.038	0.026	20.288	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	147	MET	0	0.007	0.002	21.406	0.013	0.013	0.000	0.000	0.000	0.000
142	A	148	VAL	0	-0.045	-0.028	19.759	-0.009	-0.009	0.000	0.000	0.000	0.000

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