FMO DATABASE

FMODB ID: YZZ42

Calculation Name: 4ZWS-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZWS

Chain ID: E

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	-675739.102083
FMO2-HF: Nuclear repulsion	635965.65536
FMO2-HF: Total energy	-39773.446723
FMO2-MP2: Total energy	-39887.977128

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(E:1:MET)

Summations of interaction energy for fragment #1(E: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.
-11.559	-2.799	6.174	-4.151	-10.78	-0.002

Interaction energy analysis for fragmet #1(E: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

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	E	3	LEU	0	0.043	0.021	3.758	-0.320	2.139	-0.014	-1.196	-1.249	0.005
4	E	4	GLU	-1	-0.853	-0.937	5.497	-0.810	-0.810	0.000	0.000	0.000	0.000
5	E	5	ASP	-1	-0.863	-0.904	4.470	-1.167	-1.044	-0.001	-0.008	-0.114	0.000
6	E	6	LEU	0	-0.018	-0.012	3.154	-0.643	0.385	1.168	-0.394	-1.802	0.003
7	E	7	GLN	0	-0.004	-0.013	5.950	-0.050	-0.050	0.000	0.000	0.000	0.000
8	E	8	GLU	-1	-0.899	-0.956	9.232	0.075	0.075	0.000	0.000	0.000	0.000
9	E	9	GLU	-1	-0.925	-0.974	7.209	1.789	1.789	0.000	0.000	0.000	0.000
10	E	10	LEU	0	0.025	0.007	9.861	-0.050	-0.050	0.000	0.000	0.000	0.000
11	E	11	LYS	1	0.945	0.981	11.674	-0.149	-0.149	0.000	0.000	0.000	0.000
12	E	12	LYS	1	0.897	0.953	11.214	-0.337	-0.337	0.000	0.000	0.000	0.000
13	E	13	ASP	-1	-0.803	-0.909	11.690	0.750	0.750	0.000	0.000	0.000	0.000
14	E	14	VAL	0	-0.039	-0.034	15.189	-0.033	-0.033	0.000	0.000	0.000	0.000
15	E	15	PHE	0	-0.013	0.007	17.463	-0.045	-0.045	0.000	0.000	0.000	0.000
16	E	16	ILE	0	-0.003	0.002	20.270	0.018	0.018	0.000	0.000	0.000	0.000
17	E	17	ASP	-1	-0.750	-0.813	23.170	0.119	0.119	0.000	0.000	0.000	0.000
18	E	18	SER	0	0.017	-0.011	25.627	0.004	0.004	0.000	0.000	0.000	0.000
19	E	19	THR	0	-0.066	-0.066	28.772	-0.004	-0.004	0.000	0.000	0.000	0.000
20	E	20	LYS	1	0.834	0.912	26.081	-0.140	-0.140	0.000	0.000	0.000	0.000
21	E	21	LEU	0	0.073	0.028	26.270	0.013	0.013	0.000	0.000	0.000	0.000
22	E	22	GLN	0	0.017	0.004	26.208	0.015	0.015	0.000	0.000	0.000	0.000
23	E	23	TYR	0	0.006	0.015	19.437	0.006	0.006	0.000	0.000	0.000	0.000
24	E	24	GLU	-1	-0.784	-0.884	21.425	0.271	0.271	0.000	0.000	0.000	0.000
25	E	25	ALA	0	-0.006	-0.012	21.376	0.026	0.026	0.000	0.000	0.000	0.000
26	E	26	ALA	0	-0.016	0.000	22.007	0.016	0.016	0.000	0.000	0.000	0.000
27	E	27	ASN	0	0.021	0.001	16.956	0.024	0.024	0.000	0.000	0.000	0.000
28	E	28	ASN	0	0.008	0.011	17.140	0.059	0.059	0.000	0.000	0.000	0.000
29	E	29	VAL	0	0.017	0.003	16.312	0.048	0.048	0.000	0.000	0.000	0.000
30	E	30	MET	0	0.009	0.012	14.638	0.030	0.030	0.000	0.000	0.000	0.000
31	E	31	LEU	0	-0.001	-0.002	12.598	0.077	0.077	0.000	0.000	0.000	0.000
32	E	32	TYR	0	-0.003	0.005	11.350	0.128	0.128	0.000	0.000	0.000	0.000
33	E	33	SER	0	-0.019	-0.007	11.258	0.084	0.084	0.000	0.000	0.000	0.000
34	E	34	LYS	1	0.826	0.924	7.782	-0.903	-0.903	0.000	0.000	0.000	0.000
35	E	35	TRP	0	0.006	-0.021	6.722	0.366	0.366	0.000	0.000	0.000	0.000
36	E	36	LEU	0	0.018	0.029	6.775	0.147	0.147	0.000	0.000	0.000	0.000
37	E	37	ASN	0	-0.002	-0.010	6.755	-0.045	-0.045	0.000	0.000	0.000	0.000
38	E	38	LYS	1	0.875	0.957	2.680	-3.985	-2.930	0.378	-0.291	-1.143	0.001
39	E	39	HIS	0	0.053	0.016	3.424	-0.689	-0.066	0.020	-0.234	-0.408	-0.003
40	E	40	SER	0	-0.039	-0.020	5.981	-0.085	-0.085	0.000	0.000	0.000	0.000
41	E	41	SER	0	-0.028	-0.029	3.542	-0.246	-0.056	0.007	-0.037	-0.160	0.000
42	E	42	ILE	0	0.002	0.009	2.983	-1.188	-0.302	1.020	-0.337	-1.569	0.000
43	E	43	LYS	1	0.973	0.990	5.231	-0.900	-0.892	-0.001	-0.002	-0.004	0.000
44	E	44	LYS	1	0.944	0.985	7.987	-0.504	-0.504	0.000	0.000	0.000	0.000
45	E	45	GLU	-1	-0.808	-0.883	6.091	0.041	0.041	0.000	0.000	0.000	0.000
46	E	46	MET	0	-0.014	-0.015	8.081	-0.123	-0.123	0.000	0.000	0.000	0.000
47	E	47	LEU	0	0.015	0.018	10.375	-0.086	-0.086	0.000	0.000	0.000	0.000
48	E	48	ARG	1	0.803	0.881	9.528	-0.049	-0.049	0.000	0.000	0.000	0.000
49	E	49	ILE	0	-0.007	0.001	8.385	-0.054	-0.054	0.000	0.000	0.000	0.000
50	E	50	GLU	-1	-0.928	-0.980	12.932	0.001	0.001	0.000	0.000	0.000	0.000
51	E	51	ALA	0	-0.084	-0.043	15.815	-0.007	-0.007	0.000	0.000	0.000	0.000
52	E	52	GLN	0	-0.002	0.001	14.296	-0.002	-0.002	0.000	0.000	0.000	0.000
53	E	53	LYS	1	0.836	0.917	16.549	0.151	0.151	0.000	0.000	0.000	0.000
54	E	54	LYS	1	0.911	0.981	18.454	-0.008	-0.008	0.000	0.000	0.000	0.000
55	E	94	LEU	0	0.047	0.020	18.599	-0.006	-0.006	0.000	0.000	0.000	0.000
56	E	95	LYS	1	0.963	0.966	14.879	0.410	0.410	0.000	0.000	0.000	0.000
57	E	96	VAL	0	0.050	0.017	12.889	-0.101	-0.101	0.000	0.000	0.000	0.000
58	E	97	ASP	-1	-0.796	-0.894	12.768	-0.296	-0.296	0.000	0.000	0.000	0.000
59	E	98	THR	0	-0.010	0.011	11.901	0.040	0.040	0.000	0.000	0.000	0.000
60	E	99	SER	0	-0.008	-0.006	8.399	-0.162	-0.162	0.000	0.000	0.000	0.000
61	E	100	LEU	0	0.008	0.005	8.660	-0.123	-0.123	0.000	0.000	0.000	0.000
62	E	101	GLN	0	0.023	-0.005	10.622	0.160	0.160	0.000	0.000	0.000	0.000
63	E	102	TYR	0	-0.006	0.005	4.270	-0.179	0.008	-0.001	-0.034	-0.152	0.000
64	E	103	TRP	0	0.055	0.005	2.715	-3.569	-1.286	0.810	-0.838	-2.255	-0.005
65	E	104	GLY	0	0.049	0.031	6.725	0.691	0.691	0.000	0.000	0.000	0.000
66	E	105	ILE	0	0.038	0.032	8.368	0.165	0.165	0.000	0.000	0.000	0.000
67	E	106	LEU	0	-0.043	-0.015	2.061	-0.062	-0.298	2.788	-0.751	-1.800	-0.003
68	E	107	LEU	0	-0.052	-0.030	6.078	0.710	0.710	0.000	0.000	0.000	0.000
69	E	108	ASP	-1	-0.883	-0.944	8.013	0.386	0.386	0.000	0.000	0.000	0.000
70	E	109	PHE	0	-0.037	-0.017	7.535	-0.098	-0.098	0.000	0.000	0.000	0.000
71	E	110	CYS	0	-0.034	-0.029	5.528	0.054	0.208	0.000	-0.029	-0.124	0.000
72	E	111	SER	0	-0.024	-0.010	8.257	-0.156	-0.156	0.000	0.000	0.000	0.000
73	E	112	GLY	0	0.078	0.050	11.423	-0.083	-0.083	0.000	0.000	0.000	0.000
74	E	113	ALA	0	-0.008	0.003	9.705	-0.088	-0.088	0.000	0.000	0.000	0.000
75	E	114	LEU	0	-0.021	-0.013	10.026	-0.102	-0.102	0.000	0.000	0.000	0.000
76	E	115	ASP	-1	-0.888	-0.935	12.639	0.328	0.328	0.000	0.000	0.000	0.000
77	E	116	ALA	0	-0.038	-0.025	14.716	-0.063	-0.063	0.000	0.000	0.000	0.000
78	E	117	ILE	0	-0.004	-0.002	12.715	-0.058	-0.058	0.000	0.000	0.000	0.000
79	E	118	LYS	1	0.947	0.970	15.843	-0.353	-0.353	0.000	0.000	0.000	0.000
80	E	119	SER	0	-0.034	-0.023	18.122	-0.046	-0.046	0.000	0.000	0.000	0.000
81	E	120	ARG	1	0.813	0.911	17.799	-0.351	-0.351	0.000	0.000	0.000	0.000
82	E	121	GLY	0	0.015	0.000	19.941	-0.026	-0.026	0.000	0.000	0.000	0.000
83	E	122	PHE	0	-0.036	-0.019	21.649	-0.022	-0.022	0.000	0.000	0.000	0.000
84	E	123	ALA	0	0.040	0.027	23.727	-0.021	-0.021	0.000	0.000	0.000	0.000
85	E	124	ILE	0	0.006	0.011	22.000	-0.019	-0.019	0.000	0.000	0.000	0.000
86	E	125	LYS	1	0.859	0.932	25.929	-0.155	-0.155	0.000	0.000	0.000	0.000
87	E	126	HIS	0	-0.012	-0.025	27.545	-0.016	-0.016	0.000	0.000	0.000	0.000
88	E	127	ILE	0	0.022	0.007	26.871	-0.011	-0.011	0.000	0.000	0.000	0.000
89	E	128	GLN	0	-0.010	-0.008	30.285	-0.007	-0.007	0.000	0.000	0.000	0.000
90	E	129	ASP	-1	-0.846	-0.920	32.177	0.115	0.115	0.000	0.000	0.000	0.000
91	E	130	MET	0	-0.037	-0.019	31.745	-0.007	-0.007	0.000	0.000	0.000	0.000
92	E	131	ARG	1	0.871	0.923	30.985	-0.123	-0.123	0.000	0.000	0.000	0.000
93	E	132	ALA	0	-0.032	-0.017	36.359	-0.005	-0.005	0.000	0.000	0.000	0.000
94	E	133	PHE	0	-0.053	-0.021	38.087	-0.005	-0.005	0.000	0.000	0.000	0.000
95	E	134	GLU	-1	-0.951	-0.979	38.867	0.064	0.064	0.000	0.000	0.000	0.000
96	E	135	ALA	0	-0.090	-0.017	41.125	-0.005	-0.005	0.000	0.000	0.000	0.000

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