FMO DATABASE

FMODB ID: 944Z2

Calculation Name: 4ZWR-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZWR

Chain ID: G

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:

Apendix: None

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	110
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-798669.26168
FMO2-HF: Nuclear repulsion	753418.191778
FMO2-HF: Total energy	-45251.069902
FMO2-MP2: Total energy	-45382.067043

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(G:1:MET)

Summations of interaction energy for fragment #1(G: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.
-12.246	-6.158	8.245	-3.646	-10.684	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.008

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	G	3	LEU	0	0.051	0.019	3.519	-1.704	1.218	0.024	-1.508	-1.438	0.002
4	G	4	GLU	-1	-0.848	-0.944	5.178	-1.696	-1.579	-0.001	-0.007	-0.108	0.000
5	G	5	ASP	-1	-0.858	-0.925	3.826	1.740	2.053	0.000	-0.032	-0.281	0.000
6	G	6	LEU	0	-0.017	-0.014	2.386	0.104	0.225	3.089	-0.593	-2.617	0.000
7	G	7	GLN	0	0.003	-0.014	5.878	-0.256	-0.234	-0.001	-0.004	-0.017	0.000
8	G	8	GLU	-1	-0.858	-0.918	9.031	-0.086	-0.086	0.000	0.000	0.000	0.000
9	G	9	GLU	-1	-0.805	-0.879	7.004	2.548	2.548	0.000	0.000	0.000	0.000
10	G	10	LEU	0	0.038	0.014	8.506	-0.074	-0.074	0.000	0.000	0.000	0.000
11	G	11	LYS	1	0.858	0.938	10.221	-0.239	-0.239	0.000	0.000	0.000	0.000
12	G	12	LYS	1	0.824	0.911	10.799	-1.172	-1.172	0.000	0.000	0.000	0.000
13	G	13	ASP	-1	-0.761	-0.881	11.162	1.099	1.099	0.000	0.000	0.000	0.000
14	G	14	VAL	0	-0.029	-0.023	14.344	-0.054	-0.054	0.000	0.000	0.000	0.000
15	G	15	PHE	0	0.023	-0.011	15.879	-0.051	-0.051	0.000	0.000	0.000	0.000
16	G	16	ILE	0	-0.069	-0.010	17.519	-0.028	-0.028	0.000	0.000	0.000	0.000
17	G	17	ASP	-1	-0.725	-0.841	20.096	0.311	0.311	0.000	0.000	0.000	0.000
18	G	18	SER	0	0.083	0.049	23.444	-0.012	-0.012	0.000	0.000	0.000	0.000
19	G	19	THR	0	-0.065	-0.050	26.468	-0.011	-0.011	0.000	0.000	0.000	0.000
20	G	20	LYS	1	0.817	0.892	25.822	-0.284	-0.284	0.000	0.000	0.000	0.000
21	G	21	LEU	0	0.099	0.045	25.808	0.017	0.017	0.000	0.000	0.000	0.000
22	G	22	GLN	0	-0.019	-0.016	25.962	0.017	0.017	0.000	0.000	0.000	0.000
23	G	23	TYR	0	-0.026	-0.013	20.772	0.028	0.028	0.000	0.000	0.000	0.000
24	G	24	GLU	-1	-0.886	-0.938	21.575	0.294	0.294	0.000	0.000	0.000	0.000
25	G	25	ALA	0	-0.012	-0.013	21.008	0.023	0.023	0.000	0.000	0.000	0.000
26	G	26	ALA	0	-0.011	-0.003	22.051	0.011	0.011	0.000	0.000	0.000	0.000
27	G	27	ASN	0	0.021	0.005	17.351	0.095	0.095	0.000	0.000	0.000	0.000
28	G	28	ASN	0	0.027	0.017	17.025	0.062	0.062	0.000	0.000	0.000	0.000
29	G	29	VAL	0	0.028	0.007	16.252	0.031	0.031	0.000	0.000	0.000	0.000
30	G	30	MET	0	0.000	0.010	15.926	0.041	0.041	0.000	0.000	0.000	0.000
31	G	31	LEU	0	-0.020	-0.004	12.420	0.157	0.157	0.000	0.000	0.000	0.000
32	G	32	TYR	0	0.015	0.005	11.156	0.144	0.144	0.000	0.000	0.000	0.000
33	G	33	SER	0	0.029	0.013	11.354	0.095	0.095	0.000	0.000	0.000	0.000
34	G	34	LYS	1	0.783	0.883	8.370	-1.546	-1.546	0.000	0.000	0.000	0.000
35	G	35	TRP	0	-0.012	-0.023	4.799	0.684	0.838	-0.001	-0.005	-0.148	0.000
36	G	36	LEU	0	0.006	0.015	7.195	-0.163	-0.163	0.000	0.000	0.000	0.000
37	G	37	ASN	0	0.002	-0.005	8.997	-0.241	-0.241	0.000	0.000	0.000	0.000
38	G	38	LYS	1	0.875	0.960	2.452	-6.718	-6.131	2.294	-0.599	-2.282	0.003
39	G	39	HIS	0	0.070	0.022	4.749	-0.562	-0.494	-0.001	-0.004	-0.063	0.000
40	G	40	SER	0	-0.017	-0.012	6.466	-0.198	-0.198	0.000	0.000	0.000	0.000
41	G	41	SER	0	-0.032	-0.034	5.719	-0.118	-0.118	0.000	0.000	0.000	0.000
42	G	42	ILE	0	0.032	0.026	2.391	-0.324	-0.540	1.865	-0.261	-1.388	-0.002
43	G	43	LYS	1	0.948	0.972	5.439	-0.110	-0.110	0.000	0.000	0.000	0.000
44	G	44	LYS	1	0.902	0.976	8.543	-1.628	-1.628	0.000	0.000	0.000	0.000
45	G	45	GLU	-1	-0.798	-0.882	6.452	0.682	0.682	0.000	0.000	0.000	0.000
46	G	46	MET	0	0.013	0.007	8.196	-0.166	-0.166	0.000	0.000	0.000	0.000
47	G	47	LEU	0	-0.006	0.018	10.631	0.001	0.001	0.000	0.000	0.000	0.000
48	G	48	ARG	1	0.828	0.873	9.905	-0.301	-0.301	0.000	0.000	0.000	0.000
49	G	49	ILE	0	-0.005	0.000	9.192	-0.003	-0.003	0.000	0.000	0.000	0.000
50	G	50	GLU	-1	-0.864	-0.940	13.757	-0.338	-0.338	0.000	0.000	0.000	0.000
51	G	51	ALA	0	-0.046	-0.023	16.281	0.031	0.031	0.000	0.000	0.000	0.000
52	G	52	GLN	0	-0.005	-0.008	16.491	0.026	0.026	0.000	0.000	0.000	0.000
53	G	53	LYS	1	0.867	0.921	17.462	0.465	0.465	0.000	0.000	0.000	0.000
54	G	54	LYS	1	0.919	0.965	19.125	0.193	0.193	0.000	0.000	0.000	0.000
55	G	55	VAL	0	0.005	0.002	22.029	0.013	0.013	0.000	0.000	0.000	0.000
56	G	56	ALA	0	0.020	0.012	20.998	0.008	0.008	0.000	0.000	0.000	0.000
57	G	57	LEU	0	-0.020	-0.020	22.892	-0.003	-0.003	0.000	0.000	0.000	0.000
58	G	58	LYS	1	0.918	0.970	24.655	0.129	0.129	0.000	0.000	0.000	0.000
59	G	59	ALA	0	0.038	0.029	25.695	0.009	0.009	0.000	0.000	0.000	0.000
60	G	60	ARG	1	0.786	0.890	25.322	0.251	0.251	0.000	0.000	0.000	0.000
61	G	61	LEU	0	-0.015	-0.001	27.962	0.005	0.005	0.000	0.000	0.000	0.000
62	G	62	ASP	-1	-0.918	-0.975	30.548	-0.128	-0.128	0.000	0.000	0.000	0.000
63	G	63	TYR	0	-0.052	-0.038	31.315	0.006	0.006	0.000	0.000	0.000	0.000
64	G	64	TYR	0	-0.049	-0.022	33.189	0.001	0.001	0.000	0.000	0.000	0.000
65	G	65	SER	0	-0.007	0.018	35.554	0.009	0.009	0.000	0.000	0.000	0.000
66	G	89	ALA	0	-0.007	-0.027	23.411	-0.002	-0.002	0.000	0.000	0.000	0.000
67	G	90	ASP	-1	-0.709	-0.819	25.334	-0.250	-0.250	0.000	0.000	0.000	0.000
68	G	91	LYS	1	0.851	0.917	23.184	0.312	0.312	0.000	0.000	0.000	0.000
69	G	92	ASP	-1	-0.755	-0.876	21.396	-0.369	-0.369	0.000	0.000	0.000	0.000
70	G	93	VAL	0	0.062	0.020	19.661	-0.048	-0.048	0.000	0.000	0.000	0.000
71	G	94	LEU	0	0.039	0.036	18.964	-0.041	-0.041	0.000	0.000	0.000	0.000
72	G	95	LYS	1	0.848	0.971	16.862	0.340	0.340	0.000	0.000	0.000	0.000
73	G	96	VAL	0	-0.034	-0.011	14.987	-0.112	-0.112	0.000	0.000	0.000	0.000
74	G	97	ASP	-1	-0.795	-0.910	14.469	-0.632	-0.632	0.000	0.000	0.000	0.000
75	G	98	THR	0	-0.048	-0.069	13.954	-0.036	-0.036	0.000	0.000	0.000	0.000
76	G	99	SER	0	-0.015	-0.008	9.868	-0.271	-0.271	0.000	0.000	0.000	0.000
77	G	100	LEU	0	-0.010	-0.009	10.084	-0.275	-0.275	0.000	0.000	0.000	0.000
78	G	101	GLN	0	-0.014	-0.013	11.752	-0.061	-0.061	0.000	0.000	0.000	0.000
79	G	102	TYR	0	0.002	0.019	4.868	0.721	0.721	0.000	0.000	0.000	0.000
80	G	103	TRP	0	0.030	-0.013	3.053	-1.921	-0.909	0.080	-0.296	-0.795	-0.001
81	G	104	GLY	0	0.023	0.015	7.243	0.084	0.084	0.000	0.000	0.000	0.000
82	G	105	ILE	0	0.070	0.044	8.603	0.127	0.127	0.000	0.000	0.000	0.000
83	G	106	LEU	0	-0.035	-0.018	2.236	-0.741	-0.177	0.851	-0.253	-1.162	-0.002
84	G	107	LEU	0	-0.051	-0.027	4.915	0.204	0.290	-0.001	-0.002	-0.082	0.000
85	G	108	ASP	-1	-0.886	-0.943	7.059	-0.438	-0.438	0.000	0.000	0.000	0.000
86	G	109	PHE	0	-0.043	-0.017	6.023	0.198	0.198	0.000	0.000	0.000	0.000
87	G	110	CYS	0	-0.058	-0.030	3.836	0.065	0.403	0.047	-0.082	-0.303	0.000
88	G	111	SER	0	0.000	-0.004	6.581	0.296	0.296	0.000	0.000	0.000	0.000
89	G	112	GLY	0	0.051	0.031	10.042	0.075	0.075	0.000	0.000	0.000	0.000
90	G	113	ALA	0	0.007	0.005	8.185	0.068	0.068	0.000	0.000	0.000	0.000
91	G	114	LEU	0	-0.036	-0.022	9.258	0.078	0.078	0.000	0.000	0.000	0.000
92	G	115	ASP	-1	-0.836	-0.916	11.660	0.049	0.049	0.000	0.000	0.000	0.000
93	G	116	ALA	0	0.059	0.042	13.036	0.000	0.000	0.000	0.000	0.000	0.000
94	G	117	ILE	0	-0.018	0.006	11.058	0.002	0.002	0.000	0.000	0.000	0.000
95	G	118	LYS	1	0.838	0.924	15.007	-0.097	-0.097	0.000	0.000	0.000	0.000
96	G	119	SER	0	-0.055	-0.052	17.333	-0.028	-0.028	0.000	0.000	0.000	0.000
97	G	120	ARG	1	0.898	0.946	16.223	-0.397	-0.397	0.000	0.000	0.000	0.000
98	G	121	GLY	0	0.023	0.008	19.093	-0.002	-0.002	0.000	0.000	0.000	0.000
99	G	122	PHE	0	-0.010	-0.003	20.981	-0.012	-0.012	0.000	0.000	0.000	0.000
100	G	123	ALA	0	0.014	0.004	21.793	-0.015	-0.015	0.000	0.000	0.000	0.000
101	G	124	ILE	0	-0.022	-0.006	20.539	-0.006	-0.006	0.000	0.000	0.000	0.000
102	G	125	LYS	1	0.786	0.860	24.259	-0.134	-0.134	0.000	0.000	0.000	0.000
103	G	126	HIS	0	0.053	0.034	26.430	-0.008	-0.008	0.000	0.000	0.000	0.000
104	G	127	ILE	0	-0.001	0.002	26.428	-0.011	-0.011	0.000	0.000	0.000	0.000
105	G	128	GLN	0	-0.061	-0.044	27.159	-0.014	-0.014	0.000	0.000	0.000	0.000
106	G	129	ASP	-1	-0.767	-0.846	30.873	0.109	0.109	0.000	0.000	0.000	0.000
107	G	130	MET	0	-0.069	-0.035	31.580	-0.011	-0.011	0.000	0.000	0.000	0.000
108	G	131	ARG	1	0.869	0.932	30.751	-0.147	-0.147	0.000	0.000	0.000	0.000
109	G	132	ALA	0	0.000	0.013	34.878	-0.003	-0.003	0.000	0.000	0.000	0.000
110	G	133	PHE	0	-0.037	0.003	36.657	-0.008	-0.008	0.000	0.000	0.000	0.000

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