FMO DATABASE

FMODB ID: 499VN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-647514.141879
FMO2-HF: Nuclear repulsion	608845.52882
FMO2-HF: Total energy	-38668.613059
FMO2-MP2: Total energy	-38779.737248

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.
-11.453	-4.245	7.767	-3.704	-11.271	-0.001

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 : 0.007 / q_NPA : 0.003

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	0.040	0.016	3.806	-0.397	1.941	-0.019	-1.159	-1.161	0.005
4	F	4	GLU	-1	-0.840	-0.925	5.715	-1.534	-1.534	0.000	0.000	0.000	0.000
5	F	5	ASP	-1	-0.838	-0.895	4.749	-2.202	-2.083	-0.001	-0.006	-0.112	0.000
6	F	6	LEU	0	-0.034	-0.017	2.225	-0.395	-0.093	1.967	-0.360	-1.909	-0.001
7	F	7	GLN	0	0.014	0.004	6.015	0.167	0.167	0.000	0.000	0.000	0.000
8	F	8	GLU	-1	-0.766	-0.877	9.476	-0.204	-0.204	0.000	0.000	0.000	0.000
9	F	9	GLU	-1	-0.832	-0.884	5.576	0.154	0.154	0.000	0.000	0.000	0.000
10	F	10	LEU	0	0.028	0.013	9.095	0.081	0.081	0.000	0.000	0.000	0.000
11	F	11	LYS	1	0.864	0.928	10.421	0.295	0.295	0.000	0.000	0.000	0.000
12	F	12	LYS	1	0.807	0.880	11.181	0.314	0.314	0.000	0.000	0.000	0.000
13	F	13	ASP	-1	-0.770	-0.861	10.074	0.229	0.229	0.000	0.000	0.000	0.000
14	F	14	VAL	0	-0.032	-0.029	13.377	0.027	0.027	0.000	0.000	0.000	0.000
15	F	15	PHE	0	-0.020	0.008	15.720	-0.002	-0.002	0.000	0.000	0.000	0.000
16	F	16	ILE	0	0.008	0.016	18.691	0.021	0.021	0.000	0.000	0.000	0.000
17	F	17	ASP	-1	-0.786	-0.854	21.502	0.012	0.012	0.000	0.000	0.000	0.000
18	F	18	SER	0	0.025	-0.011	24.012	0.011	0.011	0.000	0.000	0.000	0.000
19	F	19	THR	0	-0.052	-0.044	27.283	0.005	0.005	0.000	0.000	0.000	0.000
20	F	20	LYS	1	0.868	0.924	23.345	-0.036	-0.036	0.000	0.000	0.000	0.000
21	F	21	LEU	0	0.063	0.027	24.852	0.009	0.009	0.000	0.000	0.000	0.000
22	F	22	GLN	0	0.017	0.004	25.121	0.012	0.012	0.000	0.000	0.000	0.000
23	F	23	TYR	0	0.005	0.006	18.506	0.007	0.007	0.000	0.000	0.000	0.000
24	F	24	GLU	-1	-0.771	-0.867	19.729	0.114	0.114	0.000	0.000	0.000	0.000
25	F	25	ALA	0	-0.014	-0.006	20.313	0.020	0.020	0.000	0.000	0.000	0.000
26	F	26	ALA	0	-0.011	0.000	21.158	0.021	0.021	0.000	0.000	0.000	0.000
27	F	27	ASN	0	0.007	-0.008	15.835	0.045	0.045	0.000	0.000	0.000	0.000
28	F	28	ASN	0	0.029	0.022	16.160	0.015	0.015	0.000	0.000	0.000	0.000
29	F	29	VAL	0	0.005	-0.003	15.612	0.040	0.040	0.000	0.000	0.000	0.000
30	F	30	MET	0	0.008	0.009	13.205	0.047	0.047	0.000	0.000	0.000	0.000
31	F	31	LEU	0	0.003	0.000	11.685	0.071	0.071	0.000	0.000	0.000	0.000
32	F	32	TYR	0	-0.009	0.001	10.590	0.090	0.090	0.000	0.000	0.000	0.000
33	F	33	SER	0	-0.013	0.001	11.040	0.113	0.113	0.000	0.000	0.000	0.000
34	F	34	LYS	1	0.780	0.876	7.144	-0.113	-0.113	0.000	0.000	0.000	0.000
35	F	35	TRP	0	0.020	-0.035	5.314	0.272	0.272	0.000	0.000	0.000	0.000
36	F	36	LEU	0	-0.003	0.013	7.091	0.304	0.304	0.000	0.000	0.000	0.000
37	F	37	ASN	0	-0.001	-0.012	7.524	0.184	0.184	0.000	0.000	0.000	0.000
38	F	38	LYS	1	0.805	0.925	2.256	-0.801	-0.369	1.710	-0.290	-1.851	0.003
39	F	39	HIS	0	0.075	0.038	4.243	1.091	1.354	-0.001	-0.020	-0.242	0.000
40	F	40	SER	0	-0.037	-0.017	6.994	0.035	0.035	0.000	0.000	0.000	0.000
41	F	41	SER	0	-0.029	-0.038	5.221	-0.435	-0.373	-0.001	-0.013	-0.049	0.000
42	F	42	ILE	0	0.016	0.010	3.203	-1.069	-0.307	0.906	-0.279	-1.389	0.000
43	F	43	LYS	1	0.916	0.959	6.015	-1.874	-1.890	-0.001	-0.006	0.024	0.000
44	F	44	LYS	1	0.949	0.990	9.409	-1.493	-1.493	0.000	0.000	0.000	0.000
45	F	45	GLU	-1	-0.793	-0.873	6.053	0.514	0.514	0.000	0.000	0.000	0.000
46	F	46	MET	0	-0.012	-0.007	8.772	-0.429	-0.429	0.000	0.000	0.000	0.000
47	F	47	LEU	0	-0.028	-0.005	10.747	-0.208	-0.208	0.000	0.000	0.000	0.000
48	F	48	ARG	1	0.814	0.876	9.080	-0.667	-0.667	0.000	0.000	0.000	0.000
49	F	49	ILE	0	-0.004	-0.006	8.542	-0.139	-0.139	0.000	0.000	0.000	0.000
50	F	50	GLU	-1	-0.750	-0.855	13.109	0.061	0.061	0.000	0.000	0.000	0.000
51	F	51	ALA	0	-0.049	-0.026	15.896	-0.047	-0.047	0.000	0.000	0.000	0.000
52	F	52	GLN	0	-0.023	-0.011	14.095	0.000	0.000	0.000	0.000	0.000	0.000
53	F	53	LYS	1	0.826	0.914	17.101	-0.103	-0.103	0.000	0.000	0.000	0.000
54	F	54	LYS	1	0.842	0.931	18.675	-0.232	-0.232	0.000	0.000	0.000	0.000
55	F	97	ASP	-1	-0.922	-0.975	14.591	-0.235	-0.235	0.000	0.000	0.000	0.000
56	F	98	THR	0	0.043	0.020	13.414	-0.023	-0.023	0.000	0.000	0.000	0.000
57	F	99	SER	0	0.019	0.000	8.684	-0.129	-0.129	0.000	0.000	0.000	0.000
58	F	100	LEU	0	-0.001	-0.006	8.969	-0.065	-0.065	0.000	0.000	0.000	0.000
59	F	101	GLN	0	0.056	0.020	10.637	0.194	0.194	0.000	0.000	0.000	0.000
60	F	102	TYR	0	-0.002	0.011	4.418	-0.177	-0.013	-0.001	-0.029	-0.134	0.000
61	F	103	TRP	0	0.039	0.000	2.432	-3.176	-1.082	1.643	-0.988	-2.749	-0.006
62	F	104	GLY	0	0.057	0.029	6.778	0.693	0.693	0.000	0.000	0.000	0.000
63	F	105	ILE	0	0.020	0.026	8.423	0.148	0.148	0.000	0.000	0.000	0.000
64	F	106	LEU	0	-0.029	-0.004	2.210	-0.650	-0.096	1.565	-0.531	-1.588	-0.002
65	F	107	LEU	0	-0.009	-0.008	6.084	0.565	0.565	0.000	0.000	0.000	0.000
66	F	108	ASP	-1	-0.894	-0.948	8.071	0.376	0.376	0.000	0.000	0.000	0.000
67	F	109	PHE	0	-0.034	-0.019	7.078	-0.132	-0.132	0.000	0.000	0.000	0.000
68	F	110	CYS	0	-0.043	-0.033	5.144	-0.044	0.090	0.000	-0.023	-0.111	0.000
69	F	111	SER	0	-0.021	-0.011	7.810	-0.092	-0.092	0.000	0.000	0.000	0.000
70	F	112	GLY	0	0.071	0.044	11.362	-0.084	-0.084	0.000	0.000	0.000	0.000
71	F	113	ALA	0	-0.023	-0.010	8.830	-0.081	-0.081	0.000	0.000	0.000	0.000
72	F	114	LEU	0	-0.027	-0.015	9.950	-0.080	-0.080	0.000	0.000	0.000	0.000
73	F	115	ASP	-1	-0.895	-0.942	12.249	0.294	0.294	0.000	0.000	0.000	0.000
74	F	116	ALA	0	-0.033	-0.020	13.646	-0.051	-0.051	0.000	0.000	0.000	0.000
75	F	117	ILE	0	-0.002	-0.009	11.811	-0.038	-0.038	0.000	0.000	0.000	0.000
76	F	118	LYS	1	0.943	0.978	14.961	-0.329	-0.329	0.000	0.000	0.000	0.000
77	F	119	SER	0	-0.012	-0.010	17.697	-0.030	-0.030	0.000	0.000	0.000	0.000
78	F	120	ARG	1	0.781	0.865	16.565	-0.157	-0.157	0.000	0.000	0.000	0.000
79	F	121	GLY	0	0.023	0.008	19.164	-0.016	-0.016	0.000	0.000	0.000	0.000
80	F	122	PHE	0	-0.035	-0.020	20.855	-0.011	-0.011	0.000	0.000	0.000	0.000
81	F	123	ALA	0	0.025	0.022	22.629	-0.014	-0.014	0.000	0.000	0.000	0.000
82	F	124	ILE	0	0.006	0.005	20.769	-0.013	-0.013	0.000	0.000	0.000	0.000
83	F	125	LYS	1	0.813	0.901	24.773	-0.110	-0.110	0.000	0.000	0.000	0.000
84	F	126	HIS	0	0.014	-0.004	26.877	-0.010	-0.010	0.000	0.000	0.000	0.000
85	F	127	ILE	0	0.030	0.014	25.555	-0.009	-0.009	0.000	0.000	0.000	0.000
86	F	128	GLN	0	-0.014	-0.012	29.191	-0.008	-0.008	0.000	0.000	0.000	0.000
87	F	129	ASP	-1	-0.827	-0.913	31.072	0.083	0.083	0.000	0.000	0.000	0.000
88	F	130	MET	0	-0.024	-0.017	30.800	-0.006	-0.006	0.000	0.000	0.000	0.000
89	F	131	ARG	1	0.854	0.933	29.271	-0.055	-0.055	0.000	0.000	0.000	0.000
90	F	132	ALA	0	-0.035	-0.020	35.136	-0.003	-0.003	0.000	0.000	0.000	0.000
91	F	133	PHE	0	-0.065	-0.021	37.091	-0.002	-0.002	0.000	0.000	0.000	0.000
92	F	134	GLU	-1	-0.933	-0.967	37.928	0.026	0.026	0.000	0.000	0.000	0.000
93	F	135	ALA	0	-0.079	-0.014	39.723	-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)