FMO DATABASE

FMODB ID: 6YKGZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1356358.979775
FMO2-HF: Nuclear repulsion	1298602.222582
FMO2-HF: Total energy	-57756.757194
FMO2-MP2: Total energy	-57921.133169

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.
-3.522	-1.406	8.802	-2.146	-8.774	-0.024

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 : -0.051 / q_NPA : -0.040

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	-0.068	-0.036	3.655	-1.400	0.173	-0.004	-0.816	-0.753	0.000
4	A	10	LYS	1	0.903	0.975	6.330	0.819	0.819	0.000	0.000	0.000	0.000
5	A	11	ASP	-1	-0.842	-0.936	9.963	-0.399	-0.399	0.000	0.000	0.000	0.000
6	A	12	ILE	0	0.039	0.003	13.062	0.039	0.039	0.000	0.000	0.000	0.000
7	A	13	VAL	0	0.025	0.008	16.211	0.037	0.037	0.000	0.000	0.000	0.000
8	A	14	GLU	-1	-0.904	-0.945	12.165	-0.477	-0.477	0.000	0.000	0.000	0.000
9	A	15	LEU	0	0.005	0.011	12.000	0.043	0.043	0.000	0.000	0.000	0.000
10	A	16	MET	0	-0.061	-0.023	15.109	0.038	0.038	0.000	0.000	0.000	0.000
11	A	17	ARG	1	0.929	0.964	15.431	0.215	0.215	0.000	0.000	0.000	0.000
12	A	18	PHE	0	-0.002	-0.011	13.465	0.013	0.013	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.008	0.015	16.023	0.016	0.016	0.000	0.000	0.000	0.000
14	A	20	PRO	0	0.023	0.032	18.984	0.000	0.000	0.000	0.000	0.000	0.000
15	A	21	HIS	0	0.002	-0.001	21.202	0.000	0.000	0.000	0.000	0.000	0.000
16	A	22	ARG	1	0.887	0.928	21.534	0.120	0.120	0.000	0.000	0.000	0.000
17	A	23	TYR	0	0.012	0.041	24.720	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	24	PRO	0	-0.040	-0.030	26.432	0.007	0.007	0.000	0.000	0.000	0.000
19	A	25	PHE	0	0.023	-0.036	24.627	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	26	LEU	0	-0.005	0.014	18.325	0.001	0.001	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.081	-0.055	20.305	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	28	VAL	0	0.003	-0.008	14.021	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	29	ASP	-1	-0.874	-0.952	15.867	-0.267	-0.267	0.000	0.000	0.000	0.000
24	A	30	LYS	1	0.914	0.948	10.766	0.572	0.572	0.000	0.000	0.000	0.000
25	A	31	VAL	0	0.003	0.012	7.574	0.082	0.082	0.000	0.000	0.000	0.000
26	A	32	VAL	0	0.014	0.009	5.642	-0.200	-0.200	0.000	0.000	0.000	0.000
27	A	33	ASN	0	0.010	-0.016	2.046	-0.620	-1.094	6.498	-2.894	-3.131	0.003
28	A	34	ILE	0	0.026	0.021	2.760	1.101	-0.508	1.006	2.694	-2.091	-0.018
29	A	35	GLN	0	-0.030	-0.011	2.644	-2.867	-0.143	1.251	-1.378	-2.597	-0.009
30	A	36	ARG	1	0.920	0.948	3.469	-0.762	-0.860	0.051	0.248	-0.202	0.000
31	A	37	ASP	-1	-0.739	-0.876	6.601	-0.109	-0.109	0.000	0.000	0.000	0.000
32	A	38	GLU	-1	-1.006	-1.024	7.593	0.269	0.269	0.000	0.000	0.000	0.000
33	A	39	SER	0	0.047	0.010	5.171	-0.081	-0.081	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.046	0.035	5.331	-0.118	-0.118	0.000	0.000	0.000	0.000
35	A	41	ILE	0	-0.015	0.001	5.934	0.163	0.163	0.000	0.000	0.000	0.000
36	A	42	GLY	0	0.020	0.017	8.412	-0.097	-0.097	0.000	0.000	0.000	0.000
37	A	43	ILE	0	-0.050	-0.025	10.397	0.030	0.030	0.000	0.000	0.000	0.000
38	A	44	LYS	1	0.880	0.935	13.303	0.217	0.217	0.000	0.000	0.000	0.000
39	A	45	ASN	0	0.003	0.000	17.090	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	46	VAL	0	0.013	0.022	19.433	0.013	0.013	0.000	0.000	0.000	0.000
41	A	47	THR	0	-0.014	-0.011	22.693	0.007	0.007	0.000	0.000	0.000	0.000
42	A	48	PHE	0	0.072	0.011	25.715	0.004	0.004	0.000	0.000	0.000	0.000
43	A	49	ASN	0	-0.013	0.007	28.773	0.013	0.013	0.000	0.000	0.000	0.000
44	A	50	GLU	-1	-0.804	-0.896	24.589	-0.174	-0.174	0.000	0.000	0.000	0.000
45	A	51	PRO	0	0.066	0.031	28.198	0.006	0.006	0.000	0.000	0.000	0.000
46	A	52	HIS	1	0.894	0.944	25.907	0.137	0.137	0.000	0.000	0.000	0.000
47	A	53	PHE	0	-0.047	-0.032	26.664	0.005	0.005	0.000	0.000	0.000	0.000
48	A	54	MET	0	0.002	0.016	32.050	0.005	0.005	0.000	0.000	0.000	0.000
49	A	55	GLY	0	0.017	0.000	34.667	0.005	0.005	0.000	0.000	0.000	0.000
50	A	56	HIS	0	-0.114	-0.033	30.917	0.006	0.006	0.000	0.000	0.000	0.000
51	A	57	PHE	0	0.047	-0.002	32.139	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	58	PRO	0	0.056	0.032	35.664	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.002	0.017	37.699	0.003	0.003	0.000	0.000	0.000	0.000
54	A	60	ARG	1	0.901	0.943	33.910	0.077	0.077	0.000	0.000	0.000	0.000
55	A	61	PRO	0	0.016	0.031	30.728	0.000	0.000	0.000	0.000	0.000	0.000
56	A	62	VAL	0	0.001	-0.021	28.625	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	63	MET	0	0.001	0.001	21.883	0.004	0.004	0.000	0.000	0.000	0.000
58	A	64	PRO	0	-0.012	0.007	26.975	0.003	0.003	0.000	0.000	0.000	0.000
59	A	65	GLY	0	0.076	0.033	25.495	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	66	VAL	0	0.039	-0.005	24.579	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	67	LEU	0	0.016	0.016	24.298	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	68	ILE	0	-0.013	0.005	20.114	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	69	LEU	0	-0.041	-0.014	19.954	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	70	GLU	-1	-0.847	-0.929	20.075	-0.133	-0.133	0.000	0.000	0.000	0.000
65	A	71	GLY	0	0.019	0.012	18.654	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	72	MET	0	-0.041	-0.041	15.552	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	73	ALA	0	0.017	0.010	15.491	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	74	GLN	0	0.011	0.018	17.083	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	75	THR	0	-0.032	-0.004	11.531	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	76	ALA	0	0.024	0.011	12.245	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	77	GLY	0	0.038	0.011	13.281	0.010	0.010	0.000	0.000	0.000	0.000
72	A	78	ALA	0	-0.010	0.000	12.728	0.018	0.018	0.000	0.000	0.000	0.000
73	A	79	ILE	0	-0.014	-0.015	7.913	0.003	0.003	0.000	0.000	0.000	0.000
74	A	80	CYS	0	-0.035	-0.020	10.885	0.074	0.074	0.000	0.000	0.000	0.000
75	A	81	ALA	0	-0.008	0.008	13.603	0.037	0.037	0.000	0.000	0.000	0.000
76	A	82	ILE	0	-0.055	-0.022	9.706	0.006	0.006	0.000	0.000	0.000	0.000
77	A	83	HIS	0	-0.011	-0.009	10.480	0.102	0.102	0.000	0.000	0.000	0.000
78	A	84	ASN	0	-0.073	-0.044	12.084	0.049	0.049	0.000	0.000	0.000	0.000
79	A	85	GLY	0	-0.009	0.004	15.073	0.000	0.000	0.000	0.000	0.000	0.000
80	A	86	PHE	0	-0.076	-0.009	16.855	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	87	ASP	-1	-0.892	-0.961	17.459	-0.048	-0.048	0.000	0.000	0.000	0.000
82	A	88	GLN	0	-0.005	0.005	19.421	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	89	TYR	0	-0.019	-0.012	21.925	0.007	0.007	0.000	0.000	0.000	0.000
84	A	90	ALA	0	0.002	0.004	22.851	0.008	0.008	0.000	0.000	0.000	0.000
85	A	91	PRO	0	-0.048	-0.023	22.638	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	92	PRO	0	-0.006	0.001	20.793	0.006	0.006	0.000	0.000	0.000	0.000
87	A	93	TYR	0	0.016	-0.003	22.943	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	94	LEU	0	0.006	-0.011	22.152	0.002	0.002	0.000	0.000	0.000	0.000
89	A	95	MET	0	-0.036	-0.014	24.269	0.007	0.007	0.000	0.000	0.000	0.000
90	A	96	SER	0	-0.021	-0.009	24.474	0.004	0.004	0.000	0.000	0.000	0.000
91	A	97	ILE	0	0.005	-0.006	23.146	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	98	ASP	-1	-0.894	-0.946	23.664	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	99	LYS	1	0.920	0.952	23.438	0.040	0.040	0.000	0.000	0.000	0.000
94	A	100	ALA	0	0.026	0.019	23.617	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	101	ARG	1	0.923	0.962	23.752	0.078	0.078	0.000	0.000	0.000	0.000
96	A	102	PHE	0	-0.004	-0.018	23.755	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	103	ARG	1	0.854	0.926	22.212	0.110	0.110	0.000	0.000	0.000	0.000
98	A	104	LYS	1	0.980	0.992	24.032	0.128	0.128	0.000	0.000	0.000	0.000
99	A	105	PRO	0	-0.030	0.002	25.081	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	106	VAL	0	0.038	0.020	22.159	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	107	PHE	0	-0.024	-0.028	24.916	0.010	0.010	0.000	0.000	0.000	0.000
102	A	108	PRO	0	-0.018	-0.023	24.866	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	109	GLY	0	-0.005	0.014	24.483	0.008	0.008	0.000	0.000	0.000	0.000
104	A	110	ASP	-1	-0.844	-0.907	21.345	-0.169	-0.169	0.000	0.000	0.000	0.000
105	A	111	ARG	1	0.921	0.951	11.808	0.415	0.415	0.000	0.000	0.000	0.000
106	A	112	LEU	0	-0.038	-0.013	16.788	0.002	0.002	0.000	0.000	0.000	0.000
107	A	113	GLU	-1	-0.905	-0.963	11.265	-0.423	-0.423	0.000	0.000	0.000	0.000
108	A	114	TYR	0	-0.005	-0.011	12.668	0.052	0.052	0.000	0.000	0.000	0.000
109	A	115	HIS	0	0.028	0.008	9.470	-0.050	-0.050	0.000	0.000	0.000	0.000
110	A	116	VAL	0	-0.010	-0.003	9.752	0.059	0.059	0.000	0.000	0.000	0.000
111	A	117	ASN	0	-0.008	-0.020	9.201	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	118	LYS	1	0.898	0.980	10.759	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	119	VAL	0	-0.001	0.020	12.474	0.004	0.004	0.000	0.000	0.000	0.000
114	A	120	ARG	1	0.814	0.891	16.011	0.016	0.016	0.000	0.000	0.000	0.000
115	A	121	ASN	0	0.008	-0.008	14.502	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	122	ARG	1	0.923	0.981	17.302	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	123	VAL	0	-0.004	-0.009	20.244	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	124	ASP	-1	-0.814	-0.898	21.427	0.002	0.002	0.000	0.000	0.000	0.000
119	A	125	LEU	0	-0.007	-0.013	20.845	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	126	TRP	0	0.034	0.013	16.472	0.007	0.007	0.000	0.000	0.000	0.000
121	A	127	LYS	1	0.889	0.931	17.516	0.026	0.026	0.000	0.000	0.000	0.000
122	A	128	PHE	0	0.071	0.041	10.665	0.006	0.006	0.000	0.000	0.000	0.000
123	A	129	GLN	0	0.021	0.015	14.786	0.012	0.012	0.000	0.000	0.000	0.000
124	A	130	CYS	0	-0.040	-0.025	13.948	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	131	CYS	0	0.007	-0.001	14.469	0.023	0.023	0.000	0.000	0.000	0.000
126	A	132	ALA	0	-0.020	0.008	14.668	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	133	LYS	1	0.942	0.971	12.519	0.242	0.242	0.000	0.000	0.000	0.000
128	A	134	VAL	0	0.045	0.026	16.222	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.885	-0.949	16.629	-0.171	-0.171	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.079	-0.041	13.792	0.010	0.010	0.000	0.000	0.000	0.000
131	A	137	THR	0	0.024	0.030	16.269	0.023	0.023	0.000	0.000	0.000	0.000
132	A	138	VAL	0	-0.050	-0.035	17.136	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	139	VAL	0	-0.014	-0.009	19.261	0.013	0.013	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.019	-0.027	19.835	0.013	0.013	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.896	-0.949	19.215	-0.114	-0.114	0.000	0.000	0.000	0.000
136	A	142	ALA	0	0.014	0.016	19.126	0.011	0.011	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.904	-0.923	18.759	-0.064	-0.064	0.000	0.000	0.000	0.000
138	A	144	ILE	0	-0.017	-0.014	18.561	0.006	0.006	0.000	0.000	0.000	0.000
139	A	145	CYS	0	-0.041	-0.027	19.105	0.003	0.003	0.000	0.000	0.000	0.000
140	A	146	ALA	0	0.014	0.018	20.534	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	147	MET	0	0.022	0.009	21.390	0.006	0.006	0.000	0.000	0.000	0.000
142	A	148	VAL	0	-0.005	0.023	20.322	-0.007	-0.007	0.000	0.000	0.000	0.000

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