FMO DATABASE

FMODB ID: 522VZ

Calculation Name: 4ZWS-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZWS

Chain ID: F

ChEMBL ID:

UniProt ID: P04537

Base Structure: X-ray

Registration Date: 2023-06-21

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	93
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-650325.622698
FMO2-HF: Nuclear repulsion	611656.910744
FMO2-HF: Total energy	-38668.711954
FMO2-MP2: Total energy	-38779.798621

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(F:1:MET)

Summations of interaction energy for fragment #1(F:1:MET)

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.
-12.658	-5.742	8.248	-4.028	-11.138	-0.007

Interaction energy analysis for fragmet #1(F:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.002

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

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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	F	3	LEU	0	0.036	0.016	3.889	-0.038	2.043	-0.010	-1.096	-0.974	0.003
4	F	4	GLU	-1	-0.792	-0.899	5.940	-1.622	-1.622	0.000	0.000	0.000	0.000
5	F	5	ASP	-1	-0.844	-0.892	4.636	-2.295	-2.179	-0.001	-0.005	-0.110	0.000
6	F	6	LEU	0	-0.038	-0.020	2.362	-0.637	0.079	1.380	-0.344	-1.752	-0.001
7	F	7	GLN	0	0.023	0.009	5.976	0.154	0.154	0.000	0.000	0.000	0.000
8	F	8	GLU	-1	-0.775	-0.882	9.568	-0.174	-0.174	0.000	0.000	0.000	0.000
9	F	9	GLU	-1	-0.830	-0.876	5.324	0.422	0.422	0.000	0.000	0.000	0.000
10	F	10	LEU	0	0.023	0.015	8.935	0.062	0.062	0.000	0.000	0.000	0.000
11	F	11	LYS	1	0.860	0.923	10.477	0.255	0.255	0.000	0.000	0.000	0.000
12	F	12	LYS	1	0.811	0.886	10.997	0.211	0.211	0.000	0.000	0.000	0.000
13	F	13	ASP	-1	-0.764	-0.860	9.965	0.400	0.400	0.000	0.000	0.000	0.000
14	F	14	VAL	0	-0.031	-0.033	13.194	0.018	0.018	0.000	0.000	0.000	0.000
15	F	15	PHE	0	-0.019	0.012	15.780	-0.015	-0.015	0.000	0.000	0.000	0.000
16	F	16	ILE	0	0.016	0.008	18.519	0.030	0.030	0.000	0.000	0.000	0.000
17	F	17	ASP	-1	-0.784	-0.858	21.330	0.043	0.043	0.000	0.000	0.000	0.000
18	F	18	SER	0	0.013	-0.010	23.600	0.010	0.010	0.000	0.000	0.000	0.000
19	F	19	THR	0	-0.046	-0.044	26.909	0.002	0.002	0.000	0.000	0.000	0.000
20	F	20	LYS	1	0.888	0.928	23.349	-0.072	-0.072	0.000	0.000	0.000	0.000
21	F	21	LEU	0	0.047	0.028	24.671	0.014	0.014	0.000	0.000	0.000	0.000
22	F	22	GLN	0	0.014	0.003	24.811	0.013	0.013	0.000	0.000	0.000	0.000
23	F	23	TYR	0	0.002	0.007	18.060	0.007	0.007	0.000	0.000	0.000	0.000
24	F	24	GLU	-1	-0.768	-0.878	19.374	0.176	0.176	0.000	0.000	0.000	0.000
25	F	25	ALA	0	0.013	0.013	19.988	0.026	0.026	0.000	0.000	0.000	0.000
26	F	26	ALA	0	0.001	-0.001	20.751	0.025	0.025	0.000	0.000	0.000	0.000
27	F	27	ASN	0	-0.026	-0.019	16.368	0.062	0.062	0.000	0.000	0.000	0.000
28	F	28	ASN	0	0.024	0.010	15.998	0.026	0.026	0.000	0.000	0.000	0.000
29	F	29	VAL	0	-0.002	0.003	15.660	0.052	0.052	0.000	0.000	0.000	0.000
30	F	30	MET	0	0.007	0.011	12.526	0.055	0.055	0.000	0.000	0.000	0.000
31	F	31	LEU	0	0.011	0.004	11.488	0.097	0.097	0.000	0.000	0.000	0.000
32	F	32	TYR	0	0.001	0.002	10.715	0.112	0.112	0.000	0.000	0.000	0.000
33	F	33	SER	0	-0.024	-0.007	11.401	0.131	0.131	0.000	0.000	0.000	0.000
34	F	34	LYS	1	0.776	0.868	7.000	-0.274	-0.274	0.000	0.000	0.000	0.000
35	F	35	TRP	0	0.013	-0.030	5.626	0.446	0.446	0.000	0.000	0.000	0.000
36	F	36	LEU	0	0.008	0.018	7.598	0.376	0.376	0.000	0.000	0.000	0.000
37	F	37	ASN	0	0.000	-0.009	7.698	0.173	0.173	0.000	0.000	0.000	0.000
38	F	38	LYS	1	0.818	0.925	2.120	-1.061	-0.939	2.076	-0.353	-1.845	0.002
39	F	39	HIS	0	0.077	0.041	4.829	0.758	0.935	-0.001	-0.009	-0.167	0.000
40	F	40	SER	0	-0.029	-0.016	7.886	-0.163	-0.163	0.000	0.000	0.000	0.000
41	F	41	SER	0	-0.027	-0.030	5.317	-0.502	-0.443	-0.001	-0.011	-0.047	0.000
42	F	42	ILE	0	0.023	0.009	3.329	-1.109	-0.343	0.505	-0.210	-1.062	0.001
43	F	43	LYS	1	0.883	0.945	6.297	-1.839	-1.861	-0.001	-0.003	0.026	0.000
44	F	44	LYS	1	0.944	0.979	9.568	-1.554	-1.554	0.000	0.000	0.000	0.000
45	F	45	GLU	-1	-0.783	-0.860	5.879	0.343	0.343	0.000	0.000	0.000	0.000
46	F	46	MET	0	-0.012	-0.004	8.593	-0.466	-0.466	0.000	0.000	0.000	0.000
47	F	47	LEU	0	-0.014	-0.001	10.583	-0.186	-0.186	0.000	0.000	0.000	0.000
48	F	48	ARG	1	0.802	0.866	8.686	-0.496	-0.496	0.000	0.000	0.000	0.000
49	F	49	ILE	0	-0.004	-0.006	8.035	-0.122	-0.122	0.000	0.000	0.000	0.000
50	F	50	GLU	-1	-0.768	-0.864	12.578	-0.009	-0.009	0.000	0.000	0.000	0.000
51	F	51	ALA	0	-0.032	-0.015	15.579	-0.029	-0.029	0.000	0.000	0.000	0.000
52	F	52	GLN	0	0.002	-0.005	14.047	0.001	0.001	0.000	0.000	0.000	0.000
53	F	53	LYS	1	0.815	0.907	16.623	-0.016	-0.016	0.000	0.000	0.000	0.000
54	F	54	LYS	1	0.827	0.922	18.262	-0.151	-0.151	0.000	0.000	0.000	0.000
55	F	97	ASP	-1	-0.875	-0.941	14.218	-0.382	-0.382	0.000	0.000	0.000	0.000
56	F	98	THR	0	0.019	-0.009	13.205	-0.056	-0.056	0.000	0.000	0.000	0.000
57	F	99	SER	0	-0.003	0.000	8.696	-0.233	-0.233	0.000	0.000	0.000	0.000
58	F	100	LEU	0	0.000	-0.002	8.498	-0.176	-0.176	0.000	0.000	0.000	0.000
59	F	101	GLN	0	0.052	0.019	10.326	0.147	0.147	0.000	0.000	0.000	0.000
60	F	102	TYR	0	0.000	0.016	4.590	-0.135	0.027	-0.001	-0.035	-0.126	0.000
61	F	103	TRP	0	0.038	-0.002	2.334	-4.149	-2.316	3.310	-1.536	-3.608	-0.010
62	F	104	GLY	0	0.057	0.024	6.858	0.686	0.686	0.000	0.000	0.000	0.000
63	F	105	ILE	0	0.016	0.014	8.672	0.223	0.223	0.000	0.000	0.000	0.000
64	F	106	LEU	0	-0.022	-0.003	2.286	-0.692	0.070	0.992	-0.400	-1.355	-0.002
65	F	107	LEU	0	-0.009	0.004	5.972	0.907	0.907	0.000	0.000	0.000	0.000
66	F	108	ASP	-1	-0.874	-0.928	8.407	0.371	0.371	0.000	0.000	0.000	0.000
67	F	109	PHE	0	-0.032	-0.016	7.527	-0.088	-0.088	0.000	0.000	0.000	0.000
68	F	110	CYS	0	-0.033	-0.029	5.557	0.235	0.379	0.000	-0.026	-0.118	0.000
69	F	111	SER	0	-0.062	-0.037	8.166	-0.089	-0.089	0.000	0.000	0.000	0.000
70	F	112	GLY	0	0.063	0.029	11.832	-0.080	-0.080	0.000	0.000	0.000	0.000
71	F	113	ALA	0	-0.024	-0.009	9.132	-0.088	-0.088	0.000	0.000	0.000	0.000
72	F	114	LEU	0	-0.019	-0.008	10.503	-0.082	-0.082	0.000	0.000	0.000	0.000
73	F	115	ASP	-1	-0.885	-0.943	12.568	0.333	0.333	0.000	0.000	0.000	0.000
74	F	116	ALA	0	-0.030	-0.010	13.733	-0.061	-0.061	0.000	0.000	0.000	0.000
75	F	117	ILE	0	0.008	-0.004	12.024	-0.049	-0.049	0.000	0.000	0.000	0.000
76	F	118	LYS	1	0.916	0.969	15.175	-0.414	-0.414	0.000	0.000	0.000	0.000
77	F	119	SER	0	-0.016	-0.008	17.924	-0.037	-0.037	0.000	0.000	0.000	0.000
78	F	120	ARG	1	0.791	0.886	16.404	-0.229	-0.229	0.000	0.000	0.000	0.000
79	F	121	GLY	0	0.038	0.018	19.221	-0.019	-0.019	0.000	0.000	0.000	0.000
80	F	122	PHE	0	-0.036	-0.023	20.866	-0.015	-0.015	0.000	0.000	0.000	0.000
81	F	123	ALA	0	0.014	0.011	22.559	-0.018	-0.018	0.000	0.000	0.000	0.000
82	F	124	ILE	0	-0.008	-0.009	20.472	-0.017	-0.017	0.000	0.000	0.000	0.000
83	F	125	LYS	1	0.795	0.891	24.484	-0.137	-0.137	0.000	0.000	0.000	0.000
84	F	126	HIS	0	0.037	0.013	27.048	-0.013	-0.013	0.000	0.000	0.000	0.000
85	F	127	ILE	0	0.027	0.014	25.352	-0.011	-0.011	0.000	0.000	0.000	0.000
86	F	128	GLN	0	-0.020	-0.014	29.145	-0.008	-0.008	0.000	0.000	0.000	0.000
87	F	129	ASP	-1	-0.816	-0.906	30.952	0.105	0.105	0.000	0.000	0.000	0.000
88	F	130	MET	0	-0.019	-0.014	30.957	-0.007	-0.007	0.000	0.000	0.000	0.000
89	F	131	ARG	1	0.839	0.924	29.024	-0.079	-0.079	0.000	0.000	0.000	0.000
90	F	132	ALA	0	-0.042	-0.014	34.962	-0.003	-0.003	0.000	0.000	0.000	0.000
91	F	133	PHE	0	-0.046	-0.011	36.976	-0.002	-0.002	0.000	0.000	0.000	0.000
92	F	134	GLU	-1	-0.938	-0.964	37.670	0.037	0.037	0.000	0.000	0.000	0.000
93	F	135	ALA	0	-0.074	-0.028	39.710	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:1:MET)