FMO DATABASE

FMODB ID: G66J1

Calculation Name: 4ZWS-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZWS

Chain ID: D

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	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	96
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-654105.687433
FMO2-HF: Nuclear repulsion	615058.514106
FMO2-HF: Total energy	-39047.173327
FMO2-MP2: Total energy	-39160.445777

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(D:2:ARG)

Summations of interaction energy for fragment #1(D:2:ARG)

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.
-131.463	-120.961	23.651	-14.02	-20.133	-0.149

Interaction energy analysis for fragmet #1(D:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.890 / q_NPA : 0.941

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	D	4	GLU	-1	-0.858	-0.950	2.234	-72.415	-67.933	7.153	-4.293	-7.343	-0.028
4	D	5	ASP	-1	-0.850	-0.910	1.919	-113.599	-109.878	15.545	-8.595	-10.671	-0.112
5	D	6	LEU	0	-0.032	-0.013	3.581	10.921	11.618	0.006	-0.157	-0.546	0.000
6	D	7	GLN	0	-0.015	-0.017	5.747	2.885	2.885	0.000	0.000	0.000	0.000
7	D	8	GLU	-1	-0.897	-0.952	5.716	-32.426	-32.426	0.000	0.000	0.000	0.000
8	D	9	GLU	-1	-0.865	-0.929	7.760	-23.993	-23.993	0.000	0.000	0.000	0.000
9	D	10	LEU	0	0.000	-0.008	9.653	3.389	3.389	0.000	0.000	0.000	0.000
10	D	11	LYS	1	0.955	0.989	10.643	28.737	28.737	0.000	0.000	0.000	0.000
11	D	12	LYS	1	0.900	0.957	11.747	25.267	25.267	0.000	0.000	0.000	0.000
12	D	13	ASP	-1	-0.826	-0.918	12.951	-20.528	-20.528	0.000	0.000	0.000	0.000
13	D	14	VAL	0	-0.018	-0.023	15.528	1.506	1.506	0.000	0.000	0.000	0.000
14	D	15	PHE	0	0.005	0.019	17.339	1.092	1.092	0.000	0.000	0.000	0.000
15	D	16	ILE	0	0.006	0.010	19.116	0.283	0.283	0.000	0.000	0.000	0.000
16	D	17	ASP	-1	-0.746	-0.805	22.768	-12.309	-12.309	0.000	0.000	0.000	0.000
17	D	18	SER	0	0.014	-0.009	24.448	0.327	0.327	0.000	0.000	0.000	0.000
18	D	19	THR	0	-0.080	-0.081	26.997	0.501	0.501	0.000	0.000	0.000	0.000
19	D	20	LYS	1	0.849	0.918	24.727	12.821	12.821	0.000	0.000	0.000	0.000
20	D	21	LEU	0	0.071	0.030	27.639	-0.236	-0.236	0.000	0.000	0.000	0.000
21	D	22	GLN	0	0.015	0.001	28.587	-0.165	-0.165	0.000	0.000	0.000	0.000
22	D	23	TYR	0	0.017	0.018	22.430	-0.112	-0.112	0.000	0.000	0.000	0.000
23	D	24	GLU	-1	-0.787	-0.888	22.735	-14.578	-14.578	0.000	0.000	0.000	0.000
24	D	25	ALA	0	-0.010	-0.013	24.146	-0.334	-0.334	0.000	0.000	0.000	0.000
25	D	26	ALA	0	-0.023	-0.006	25.661	-0.083	-0.083	0.000	0.000	0.000	0.000
26	D	27	ASN	0	0.005	-0.008	19.332	0.078	0.078	0.000	0.000	0.000	0.000
27	D	28	ASN	0	0.014	0.013	20.631	-1.116	-1.116	0.000	0.000	0.000	0.000
28	D	29	VAL	0	0.018	0.003	20.293	-0.424	-0.424	0.000	0.000	0.000	0.000
29	D	30	MET	0	0.007	0.006	19.183	-0.326	-0.326	0.000	0.000	0.000	0.000
30	D	31	LEU	0	-0.029	-0.005	15.363	-0.656	-0.656	0.000	0.000	0.000	0.000
31	D	32	TYR	0	-0.002	0.001	15.607	-0.741	-0.741	0.000	0.000	0.000	0.000
32	D	33	SER	0	0.003	0.003	16.657	-0.399	-0.399	0.000	0.000	0.000	0.000
33	D	34	LYS	1	0.783	0.888	11.164	22.008	22.008	0.000	0.000	0.000	0.000
34	D	35	TRP	0	0.011	-0.029	8.269	-0.695	-0.695	0.000	0.000	0.000	0.000
35	D	36	LEU	0	0.011	0.022	12.651	-0.173	-0.173	0.000	0.000	0.000	0.000
36	D	37	ASN	0	-0.005	-0.013	13.391	0.674	0.674	0.000	0.000	0.000	0.000
37	D	38	LYS	1	0.864	0.949	6.997	25.399	25.399	0.000	0.000	0.000	0.000
38	D	39	HIS	0	0.035	0.009	10.194	0.777	0.777	0.000	0.000	0.000	0.000
39	D	40	SER	0	-0.030	-0.016	12.058	0.461	0.461	0.000	0.000	0.000	0.000
40	D	41	SER	0	-0.005	-0.014	10.739	0.613	0.613	0.000	0.000	0.000	0.000
41	D	42	ILE	0	0.018	0.023	7.334	0.327	0.327	0.000	0.000	0.000	0.000
42	D	43	LYS	1	0.967	0.990	10.717	14.158	14.158	0.000	0.000	0.000	0.000
43	D	44	LYS	1	0.928	0.973	14.220	14.128	14.128	0.000	0.000	0.000	0.000
44	D	45	GLU	-1	-0.899	-0.956	9.654	-16.214	-16.214	0.000	0.000	0.000	0.000
45	D	46	MET	0	-0.037	-0.016	12.201	0.253	0.253	0.000	0.000	0.000	0.000
46	D	47	LEU	0	0.017	0.019	14.269	0.537	0.537	0.000	0.000	0.000	0.000
47	D	48	ARG	1	0.903	0.955	13.587	15.253	15.253	0.000	0.000	0.000	0.000
48	D	49	ILE	0	0.050	0.032	12.300	0.449	0.449	0.000	0.000	0.000	0.000
49	D	50	GLU	-1	-0.943	-0.986	16.851	-11.911	-11.911	0.000	0.000	0.000	0.000
50	D	51	ALA	0	-0.077	-0.038	19.670	0.553	0.553	0.000	0.000	0.000	0.000
51	D	52	GLN	0	-0.009	-0.015	17.342	0.041	0.041	0.000	0.000	0.000	0.000
52	D	53	LYS	1	0.980	1.001	19.626	12.326	12.326	0.000	0.000	0.000	0.000
53	D	54	LYS	1	0.855	0.951	21.828	10.426	10.426	0.000	0.000	0.000	0.000
54	D	55	VAL	0	-0.007	-0.003	24.230	0.263	0.263	0.000	0.000	0.000	0.000
55	D	56	ALA	0	-0.021	-0.006	26.236	0.371	0.371	0.000	0.000	0.000	0.000
56	D	96	VAL	0	0.006	-0.016	17.570	0.138	0.138	0.000	0.000	0.000	0.000
57	D	97	ASP	-1	-0.839	-0.897	13.240	-17.722	-17.722	0.000	0.000	0.000	0.000
58	D	98	THR	0	-0.040	-0.019	11.623	0.298	0.298	0.000	0.000	0.000	0.000
59	D	99	SER	0	0.031	-0.006	9.902	-1.209	-1.209	0.000	0.000	0.000	0.000
60	D	100	LEU	0	-0.033	-0.019	10.078	-0.652	-0.652	0.000	0.000	0.000	0.000
61	D	101	GLN	0	0.062	0.015	12.012	-0.532	-0.532	0.000	0.000	0.000	0.000
62	D	102	TYR	0	0.049	0.034	2.659	-2.938	-1.644	0.941	-0.900	-1.334	-0.009
63	D	103	TRP	0	0.043	-0.003	6.598	-1.273	-1.273	0.000	0.000	0.000	0.000
64	D	104	GLY	0	0.026	0.013	8.790	-0.090	-0.090	0.000	0.000	0.000	0.000
65	D	105	ILE	0	0.027	0.024	8.049	0.026	0.026	0.000	0.000	0.000	0.000
66	D	106	LEU	0	-0.033	-0.010	3.844	-0.954	-0.646	0.006	-0.075	-0.239	0.000
67	D	107	LEU	0	-0.028	-0.012	7.822	0.180	0.180	0.000	0.000	0.000	0.000
68	D	108	ASP	-1	-0.882	-0.940	11.088	-16.593	-16.593	0.000	0.000	0.000	0.000
69	D	109	PHE	0	-0.019	-0.006	8.473	-0.033	-0.033	0.000	0.000	0.000	0.000
70	D	110	CYS	0	-0.037	-0.028	8.458	0.155	0.155	0.000	0.000	0.000	0.000
71	D	111	SER	0	-0.020	-0.007	11.120	1.062	1.062	0.000	0.000	0.000	0.000
72	D	112	GLY	0	0.049	0.032	14.043	0.807	0.807	0.000	0.000	0.000	0.000
73	D	113	ALA	0	-0.002	-0.004	11.703	0.521	0.521	0.000	0.000	0.000	0.000
74	D	114	LEU	0	-0.052	-0.031	13.832	0.817	0.817	0.000	0.000	0.000	0.000
75	D	115	ASP	-1	-0.932	-0.964	16.336	-13.066	-13.066	0.000	0.000	0.000	0.000
76	D	116	ALA	0	0.004	0.003	16.282	0.631	0.631	0.000	0.000	0.000	0.000
77	D	117	ILE	0	0.008	-0.007	15.137	0.624	0.624	0.000	0.000	0.000	0.000
78	D	118	LYS	1	0.925	0.967	18.809	12.491	12.491	0.000	0.000	0.000	0.000
79	D	119	SER	0	-0.005	-0.006	21.457	0.729	0.729	0.000	0.000	0.000	0.000
80	D	120	ARG	1	0.808	0.901	19.573	15.476	15.476	0.000	0.000	0.000	0.000
81	D	121	GLY	0	0.000	-0.007	22.563	0.401	0.401	0.000	0.000	0.000	0.000
82	D	122	PHE	0	-0.034	-0.016	24.810	0.512	0.512	0.000	0.000	0.000	0.000
83	D	123	ALA	0	0.035	0.031	25.398	0.417	0.417	0.000	0.000	0.000	0.000
84	D	124	ILE	0	0.005	0.008	24.316	0.379	0.379	0.000	0.000	0.000	0.000
85	D	125	LYS	1	0.864	0.943	28.172	9.316	9.316	0.000	0.000	0.000	0.000
86	D	126	HIS	0	0.055	0.010	29.564	0.445	0.445	0.000	0.000	0.000	0.000
87	D	127	ILE	0	0.011	0.000	27.720	0.273	0.273	0.000	0.000	0.000	0.000
88	D	128	GLN	0	-0.032	-0.022	32.141	0.079	0.079	0.000	0.000	0.000	0.000
89	D	129	ASP	-1	-0.866	-0.943	34.270	-8.554	-8.554	0.000	0.000	0.000	0.000
90	D	130	MET	0	-0.027	-0.014	32.613	0.169	0.169	0.000	0.000	0.000	0.000
91	D	131	ARG	1	0.869	0.933	31.122	10.058	10.058	0.000	0.000	0.000	0.000
92	D	132	ALA	0	-0.044	-0.025	37.335	0.194	0.194	0.000	0.000	0.000	0.000
93	D	133	PHE	0	-0.055	-0.018	40.030	0.237	0.237	0.000	0.000	0.000	0.000
94	D	134	GLU	-1	-0.929	-0.969	38.667	-7.879	-7.879	0.000	0.000	0.000	0.000
95	D	135	ALA	0	-0.090	-0.015	41.534	0.124	0.124	0.000	0.000	0.000	0.000
96	D	136	GLY	0	-0.010	-0.006	43.565	0.082	0.082	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:2:ARG)