FMO DATABASE

FMODB ID: ZVKNN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1357224.316751
FMO2-HF: Nuclear repulsion	1299466.598519
FMO2-HF: Total energy	-57757.718232
FMO2-MP2: Total energy	-57922.001208

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.
-3.474	0.822	6.554	-2.952	-7.896	-0.01

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	-0.048	-0.032	3.771	-1.424	0.941	-0.015	-1.279	-1.071	0.005
4	A	10	LYS	1	0.808	0.920	6.457	1.643	1.643	0.000	0.000	0.000	0.000
5	A	11	ASP	-1	-0.795	-0.916	10.079	-0.488	-0.488	0.000	0.000	0.000	0.000
6	A	12	ILE	0	0.021	0.009	13.188	0.028	0.028	0.000	0.000	0.000	0.000
7	A	13	VAL	0	0.016	0.002	16.325	0.043	0.043	0.000	0.000	0.000	0.000
8	A	14	GLU	-1	-0.861	-0.939	11.963	-1.014	-1.014	0.000	0.000	0.000	0.000
9	A	15	LEU	0	0.015	0.015	11.945	0.052	0.052	0.000	0.000	0.000	0.000
10	A	16	MET	0	-0.078	-0.025	15.199	0.053	0.053	0.000	0.000	0.000	0.000
11	A	17	ARG	1	0.910	0.968	15.850	0.532	0.532	0.000	0.000	0.000	0.000
12	A	18	PHE	0	0.013	0.000	13.825	0.002	0.002	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.010	0.015	16.231	0.037	0.037	0.000	0.000	0.000	0.000
14	A	20	PRO	0	0.034	0.020	19.040	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	21	HIS	0	-0.048	-0.022	21.193	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	22	ARG	1	0.883	0.930	21.218	0.198	0.198	0.000	0.000	0.000	0.000
17	A	23	TYR	0	0.013	0.037	24.799	0.010	0.010	0.000	0.000	0.000	0.000
18	A	24	PRO	0	-0.048	-0.032	26.517	0.004	0.004	0.000	0.000	0.000	0.000
19	A	25	PHE	0	0.041	-0.034	25.087	0.007	0.007	0.000	0.000	0.000	0.000
20	A	26	LEU	0	0.006	0.029	18.445	0.002	0.002	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.066	-0.047	20.348	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.015	-0.015	14.638	0.013	0.013	0.000	0.000	0.000	0.000
23	A	29	ASP	-1	-0.845	-0.934	15.940	-0.269	-0.269	0.000	0.000	0.000	0.000
24	A	30	LYS	1	0.916	0.947	10.969	0.532	0.532	0.000	0.000	0.000	0.000
25	A	31	VAL	0	0.004	0.017	7.714	0.119	0.119	0.000	0.000	0.000	0.000
26	A	32	VAL	0	0.026	0.011	5.742	-0.319	-0.319	0.000	0.000	0.000	0.000
27	A	33	ASN	0	-0.001	-0.017	2.058	-0.645	-0.761	4.925	-2.243	-2.565	0.002
28	A	34	ILE	0	0.025	0.023	2.960	0.459	0.132	0.365	1.563	-1.601	-0.009
29	A	35	GLN	0	-0.042	-0.024	2.472	-2.366	0.152	1.220	-1.294	-2.444	-0.008
30	A	36	ARG	1	0.904	0.928	3.312	-0.672	-0.816	0.059	0.301	-0.215	0.000
31	A	37	ASP	-1	-0.701	-0.819	6.700	-0.124	-0.124	0.000	0.000	0.000	0.000
32	A	38	GLU	-1	-0.956	-0.977	7.240	0.651	0.651	0.000	0.000	0.000	0.000
33	A	39	SER	0	0.076	0.011	5.767	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.027	0.032	5.574	-0.114	-0.114	0.000	0.000	0.000	0.000
35	A	41	ILE	0	-0.025	-0.005	6.086	0.162	0.162	0.000	0.000	0.000	0.000
36	A	42	GLY	0	0.043	0.031	8.458	-0.147	-0.147	0.000	0.000	0.000	0.000
37	A	43	ILE	0	-0.060	-0.032	10.362	0.057	0.057	0.000	0.000	0.000	0.000
38	A	44	LYS	1	0.892	0.947	13.501	0.152	0.152	0.000	0.000	0.000	0.000
39	A	45	ASN	0	-0.007	-0.007	17.266	0.033	0.033	0.000	0.000	0.000	0.000
40	A	46	VAL	0	0.020	0.027	19.776	0.002	0.002	0.000	0.000	0.000	0.000
41	A	47	THR	0	-0.002	-0.008	23.098	0.008	0.008	0.000	0.000	0.000	0.000
42	A	48	PHE	0	0.072	0.016	26.066	0.003	0.003	0.000	0.000	0.000	0.000
43	A	49	ASN	0	-0.026	0.000	28.889	0.010	0.010	0.000	0.000	0.000	0.000
44	A	50	GLU	-1	-0.801	-0.889	24.733	-0.147	-0.147	0.000	0.000	0.000	0.000
45	A	51	PRO	0	0.059	0.026	28.324	0.009	0.009	0.000	0.000	0.000	0.000
46	A	52	HIS	1	0.889	0.924	25.892	0.111	0.111	0.000	0.000	0.000	0.000
47	A	53	PHE	0	-0.044	-0.030	26.904	0.008	0.008	0.000	0.000	0.000	0.000
48	A	54	MET	0	-0.007	0.013	32.280	0.005	0.005	0.000	0.000	0.000	0.000
49	A	55	GLY	0	0.020	0.004	34.788	0.005	0.005	0.000	0.000	0.000	0.000
50	A	56	HIS	0	-0.096	-0.026	31.092	0.007	0.007	0.000	0.000	0.000	0.000
51	A	57	PHE	0	0.040	-0.006	32.376	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	58	PRO	0	0.066	0.040	35.911	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.004	0.008	38.059	0.003	0.003	0.000	0.000	0.000	0.000
54	A	60	ARG	1	0.896	0.942	34.116	0.036	0.036	0.000	0.000	0.000	0.000
55	A	61	PRO	0	0.004	0.023	31.083	0.001	0.001	0.000	0.000	0.000	0.000
56	A	62	VAL	0	-0.012	-0.025	29.069	0.002	0.002	0.000	0.000	0.000	0.000
57	A	63	MET	0	-0.006	0.010	22.356	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	64	PRO	0	0.005	0.007	27.189	0.007	0.007	0.000	0.000	0.000	0.000
59	A	65	GLY	0	0.074	0.031	25.538	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	66	VAL	0	0.030	-0.013	24.699	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	67	LEU	0	0.011	0.015	24.558	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	68	ILE	0	-0.013	0.008	20.052	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	69	LEU	0	-0.039	-0.015	20.167	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	70	GLU	-1	-0.805	-0.892	20.536	-0.115	-0.115	0.000	0.000	0.000	0.000
65	A	71	GLY	0	0.022	0.008	18.770	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	72	MET	0	-0.049	-0.040	15.964	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	73	ALA	0	0.016	0.005	15.893	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	74	GLN	0	-0.016	-0.006	17.340	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	75	THR	0	0.014	0.006	11.473	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	76	ALA	0	-0.033	-0.012	12.505	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	77	GLY	0	0.041	0.015	13.411	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	78	ALA	0	0.001	0.005	12.849	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	79	ILE	0	-0.006	-0.013	7.966	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	80	CYS	0	-0.053	-0.029	10.906	0.037	0.037	0.000	0.000	0.000	0.000
75	A	81	ALA	0	-0.011	0.005	13.516	0.016	0.016	0.000	0.000	0.000	0.000
76	A	82	ILE	0	-0.046	-0.022	9.825	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	83	HIS	0	-0.011	-0.008	10.555	0.009	0.009	0.000	0.000	0.000	0.000
78	A	84	ASN	0	-0.076	-0.037	12.163	0.033	0.033	0.000	0.000	0.000	0.000
79	A	85	GLY	0	-0.003	0.003	15.074	0.016	0.016	0.000	0.000	0.000	0.000
80	A	86	PHE	0	-0.075	-0.013	16.852	0.012	0.012	0.000	0.000	0.000	0.000
81	A	87	ASP	-1	-0.878	-0.956	17.462	-0.230	-0.230	0.000	0.000	0.000	0.000
82	A	88	GLN	0	0.007	0.015	19.427	0.026	0.026	0.000	0.000	0.000	0.000
83	A	89	TYR	0	-0.028	-0.020	21.973	0.007	0.007	0.000	0.000	0.000	0.000
84	A	90	ALA	0	-0.001	0.004	22.762	0.017	0.017	0.000	0.000	0.000	0.000
85	A	91	PRO	0	-0.046	-0.026	22.594	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	92	PRO	0	0.004	0.009	20.881	0.011	0.011	0.000	0.000	0.000	0.000
87	A	93	TYR	0	0.012	-0.004	23.022	0.000	0.000	0.000	0.000	0.000	0.000
88	A	94	LEU	0	-0.008	-0.008	22.664	0.007	0.007	0.000	0.000	0.000	0.000
89	A	95	MET	0	-0.021	-0.009	24.458	0.004	0.004	0.000	0.000	0.000	0.000
90	A	96	SER	0	-0.027	-0.024	24.693	0.006	0.006	0.000	0.000	0.000	0.000
91	A	97	ILE	0	0.004	0.001	23.538	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	98	ASP	-1	-0.827	-0.896	24.018	0.026	0.026	0.000	0.000	0.000	0.000
93	A	99	LYS	1	0.852	0.901	23.844	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	100	ALA	0	0.006	0.011	23.860	0.003	0.003	0.000	0.000	0.000	0.000
95	A	101	ARG	1	0.928	0.966	23.824	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	102	PHE	0	-0.017	-0.019	23.789	0.000	0.000	0.000	0.000	0.000	0.000
97	A	103	ARG	1	0.793	0.871	22.010	-0.047	-0.047	0.000	0.000	0.000	0.000
98	A	104	LYS	1	0.985	0.996	23.219	0.016	0.016	0.000	0.000	0.000	0.000
99	A	105	PRO	0	-0.039	-0.005	25.212	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	106	VAL	0	0.024	0.008	22.162	0.002	0.002	0.000	0.000	0.000	0.000
101	A	107	PHE	0	-0.022	-0.027	25.180	0.000	0.000	0.000	0.000	0.000	0.000
102	A	108	PRO	0	-0.010	-0.018	25.262	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	109	GLY	0	-0.005	0.011	25.017	0.008	0.008	0.000	0.000	0.000	0.000
104	A	110	ASP	-1	-0.834	-0.899	21.656	-0.069	-0.069	0.000	0.000	0.000	0.000
105	A	111	ARG	1	0.862	0.905	12.223	0.215	0.215	0.000	0.000	0.000	0.000
106	A	112	LEU	0	-0.052	-0.020	17.097	0.021	0.021	0.000	0.000	0.000	0.000
107	A	113	GLU	-1	-0.827	-0.905	11.723	-0.140	-0.140	0.000	0.000	0.000	0.000
108	A	114	TYR	0	-0.016	-0.015	12.825	0.055	0.055	0.000	0.000	0.000	0.000
109	A	115	HIS	0	0.039	0.021	9.653	0.022	0.022	0.000	0.000	0.000	0.000
110	A	116	VAL	0	0.001	0.001	10.128	0.012	0.012	0.000	0.000	0.000	0.000
111	A	117	ASN	0	-0.015	-0.016	9.591	0.085	0.085	0.000	0.000	0.000	0.000
112	A	118	LYS	1	0.847	0.931	10.890	-0.177	-0.177	0.000	0.000	0.000	0.000
113	A	119	VAL	0	-0.010	0.016	12.547	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	120	ARG	1	0.791	0.883	16.063	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	121	ASN	0	-0.015	-0.036	13.979	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	122	ARG	1	0.939	0.978	17.161	-0.075	-0.075	0.000	0.000	0.000	0.000
117	A	123	VAL	0	0.007	0.003	20.140	0.001	0.001	0.000	0.000	0.000	0.000
118	A	124	ASP	-1	-0.809	-0.895	21.251	-0.047	-0.047	0.000	0.000	0.000	0.000
119	A	125	LEU	0	-0.003	-0.007	20.710	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	126	TRP	0	0.049	0.027	16.468	0.026	0.026	0.000	0.000	0.000	0.000
121	A	127	LYS	1	0.836	0.891	17.567	-0.048	-0.048	0.000	0.000	0.000	0.000
122	A	128	PHE	0	0.069	0.040	10.677	0.017	0.017	0.000	0.000	0.000	0.000
123	A	129	GLN	0	-0.001	0.007	15.067	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	130	CYS	0	-0.040	-0.020	14.349	0.006	0.006	0.000	0.000	0.000	0.000
125	A	131	CYS	0	-0.010	-0.004	13.854	0.008	0.008	0.000	0.000	0.000	0.000
126	A	132	ALA	0	0.024	0.014	14.590	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	133	LYS	1	0.884	0.941	11.633	-0.130	-0.130	0.000	0.000	0.000	0.000
128	A	134	VAL	0	0.033	0.016	16.465	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.903	-0.956	16.999	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.061	-0.031	13.879	0.032	0.032	0.000	0.000	0.000	0.000
131	A	137	THR	0	0.020	0.031	16.527	0.013	0.013	0.000	0.000	0.000	0.000
132	A	138	VAL	0	-0.050	-0.034	17.254	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	139	VAL	0	0.005	-0.002	19.309	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.007	-0.022	19.837	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.833	-0.888	19.214	0.059	0.059	0.000	0.000	0.000	0.000
136	A	142	ALA	0	0.031	0.019	19.342	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.863	-0.892	19.192	0.052	0.052	0.000	0.000	0.000	0.000
138	A	144	ILE	0	-0.014	-0.014	18.790	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	145	CYS	0	-0.055	-0.039	19.341	0.008	0.008	0.000	0.000	0.000	0.000
140	A	146	ALA	0	0.030	0.024	20.541	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	147	MET	0	0.026	0.014	21.438	0.010	0.010	0.000	0.000	0.000	0.000
142	A	148	VAL	0	-0.011	0.019	20.321	-0.005	-0.005	0.000	0.000	0.000	0.000

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