FMO DATABASE

FMODB ID: 174GZ

Calculation Name: 3W1Z-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3W1Z

Chain ID: B

ChEMBL ID:

UniProt ID: O14368

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	143
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1132568.058432
FMO2-HF: Nuclear repulsion	1077374.872899
FMO2-HF: Total energy	-55193.185532
FMO2-MP2: Total energy	-55357.131186

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-5.05	-0.887	2.355	-1.536	-4.981	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : -0.005

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	B	3	LEU	0	0.014	-0.003	2.180	-3.683	-0.186	2.355	-1.421	-4.431	0.002
4	B	4	GLN	0	0.015	0.011	3.713	-1.084	-0.566	0.001	-0.102	-0.416	0.000
5	B	5	PRO	0	-0.032	-0.020	5.151	0.097	0.245	-0.001	-0.013	-0.134	0.000
6	B	6	PHE	0	-0.012	0.002	6.614	0.224	0.224	0.000	0.000	0.000	0.000
7	B	7	PHE	0	-0.019	-0.004	7.528	-0.057	-0.057	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.012	0.005	10.750	-0.105	-0.105	0.000	0.000	0.000	0.000
9	B	9	PHE	0	-0.001	0.002	10.443	-0.069	-0.069	0.000	0.000	0.000	0.000
10	B	10	PRO	0	0.017	0.010	11.154	0.042	0.042	0.000	0.000	0.000	0.000
11	B	11	PRO	0	0.018	-0.009	14.101	-0.040	-0.040	0.000	0.000	0.000	0.000
12	B	12	THR	0	0.081	0.037	13.837	-0.022	-0.022	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.007	0.018	9.839	-0.033	-0.033	0.000	0.000	0.000	0.000
14	B	14	ASN	0	-0.030	-0.033	13.037	-0.014	-0.014	0.000	0.000	0.000	0.000
15	B	15	ASP	-1	-0.869	-0.915	15.935	-0.309	-0.309	0.000	0.000	0.000	0.000
16	B	16	LEU	0	-0.039	-0.011	11.318	0.002	0.002	0.000	0.000	0.000	0.000
17	B	17	PHE	0	-0.011	-0.025	11.456	-0.017	-0.017	0.000	0.000	0.000	0.000
18	B	18	SER	0	0.015	0.021	15.987	0.046	0.046	0.000	0.000	0.000	0.000
19	B	19	ASP	-1	-0.818	-0.899	17.943	-0.357	-0.357	0.000	0.000	0.000	0.000
20	B	20	PHE	0	-0.082	-0.037	15.197	0.015	0.015	0.000	0.000	0.000	0.000
21	B	21	VAL	0	-0.030	-0.010	17.785	0.032	0.032	0.000	0.000	0.000	0.000
22	B	22	SER	0	-0.031	-0.019	19.904	0.044	0.044	0.000	0.000	0.000	0.000
23	B	23	TYR	0	0.061	0.009	21.585	0.034	0.034	0.000	0.000	0.000	0.000
24	B	24	SER	0	-0.084	-0.057	19.252	0.015	0.015	0.000	0.000	0.000	0.000
25	B	25	PRO	0	0.009	0.001	21.376	0.011	0.011	0.000	0.000	0.000	0.000
26	B	26	ARG	1	0.956	0.961	17.940	0.381	0.381	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.033	0.004	17.892	0.013	0.013	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.039	-0.015	21.727	0.034	0.034	0.000	0.000	0.000	0.000
29	B	29	ASN	0	-0.041	-0.016	25.446	0.006	0.006	0.000	0.000	0.000	0.000
30	B	30	GLN	0	0.062	0.040	25.372	0.001	0.001	0.000	0.000	0.000	0.000
31	B	31	ILE	0	-0.003	0.025	27.503	0.007	0.007	0.000	0.000	0.000	0.000
32	B	32	PRO	0	-0.030	-0.038	27.006	0.006	0.006	0.000	0.000	0.000	0.000
33	B	33	GLY	0	-0.061	-0.030	28.953	-0.004	-0.004	0.000	0.000	0.000	0.000
34	B	34	GLU	-1	-0.851	-0.921	31.613	-0.102	-0.102	0.000	0.000	0.000	0.000
35	B	35	LEU	0	-0.047	-0.022	31.120	-0.008	-0.008	0.000	0.000	0.000	0.000
36	B	36	SER	0	-0.014	-0.023	27.689	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	37	PRO	0	0.022	0.021	29.423	-0.007	-0.007	0.000	0.000	0.000	0.000
38	B	38	SER	0	-0.001	-0.014	27.821	-0.015	-0.015	0.000	0.000	0.000	0.000
39	B	39	ILE	0	-0.054	-0.036	26.098	0.011	0.011	0.000	0.000	0.000	0.000
40	B	40	ASP	-1	-0.873	-0.908	26.284	-0.253	-0.253	0.000	0.000	0.000	0.000
41	B	41	VAL	0	-0.054	-0.039	25.210	0.017	0.017	0.000	0.000	0.000	0.000
42	B	42	HIS	0	0.008	0.010	25.824	-0.021	-0.021	0.000	0.000	0.000	0.000
43	B	43	GLU	-1	-0.877	-0.940	26.016	-0.205	-0.205	0.000	0.000	0.000	0.000
44	B	44	GLY	0	0.024	0.036	28.162	-0.007	-0.007	0.000	0.000	0.000	0.000
45	B	45	LYS	1	0.911	0.933	28.449	0.170	0.170	0.000	0.000	0.000	0.000
46	B	46	ASP	-1	-0.892	-0.939	31.279	-0.123	-0.123	0.000	0.000	0.000	0.000
47	B	47	THR	0	0.013	0.000	34.159	0.002	0.002	0.000	0.000	0.000	0.000
48	B	48	VAL	0	-0.010	-0.004	29.200	-0.009	-0.009	0.000	0.000	0.000	0.000
49	B	49	SER	0	0.026	0.019	31.178	0.010	0.010	0.000	0.000	0.000	0.000
50	B	50	VAL	0	-0.041	-0.021	29.654	-0.014	-0.014	0.000	0.000	0.000	0.000
51	B	51	ASP	-1	-0.837	-0.886	30.700	-0.149	-0.149	0.000	0.000	0.000	0.000
52	B	52	VAL	0	-0.012	-0.017	30.896	-0.012	-0.012	0.000	0.000	0.000	0.000
53	B	53	GLU	-1	-0.917	-0.958	31.639	-0.158	-0.158	0.000	0.000	0.000	0.000
54	B	54	LEU	0	-0.062	-0.040	34.032	0.000	0.000	0.000	0.000	0.000	0.000
55	B	55	PRO	0	0.039	0.014	36.153	0.008	0.008	0.000	0.000	0.000	0.000
56	B	56	GLY	0	-0.064	-0.047	39.177	0.001	0.001	0.000	0.000	0.000	0.000
57	B	57	VAL	0	-0.001	0.013	39.272	0.004	0.004	0.000	0.000	0.000	0.000
58	B	58	LYS	1	0.981	0.994	42.403	0.066	0.066	0.000	0.000	0.000	0.000
59	B	59	LYS	1	0.978	0.977	44.365	0.078	0.078	0.000	0.000	0.000	0.000
60	B	60	GLU	-1	-0.975	-0.986	45.253	-0.067	-0.067	0.000	0.000	0.000	0.000
61	B	61	ASP	-1	-0.878	-0.940	43.762	-0.074	-0.074	0.000	0.000	0.000	0.000
62	B	62	VAL	0	-0.087	-0.029	39.193	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	63	GLN	0	-0.023	-0.013	40.148	0.004	0.004	0.000	0.000	0.000	0.000
64	B	64	VAL	0	0.019	0.002	37.042	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	65	HIS	0	-0.017	-0.001	37.238	0.003	0.003	0.000	0.000	0.000	0.000
66	B	66	TYR	0	0.031	-0.006	33.565	-0.006	-0.006	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.883	-0.937	35.602	-0.084	-0.084	0.000	0.000	0.000	0.000
68	B	68	SER	0	-0.077	-0.041	34.319	-0.006	-0.006	0.000	0.000	0.000	0.000
69	B	69	GLY	0	0.037	0.002	31.629	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	70	LYS	1	0.913	0.965	27.444	0.137	0.137	0.000	0.000	0.000	0.000
71	B	71	LEU	0	0.012	0.013	31.298	0.011	0.011	0.000	0.000	0.000	0.000
72	B	72	THR	0	0.016	-0.002	31.911	-0.014	-0.014	0.000	0.000	0.000	0.000
73	B	73	ILE	0	-0.015	0.008	32.558	0.007	0.007	0.000	0.000	0.000	0.000
74	B	74	SER	0	-0.017	-0.017	34.860	-0.004	-0.004	0.000	0.000	0.000	0.000
75	B	75	GLY	0	0.063	0.021	37.293	0.003	0.003	0.000	0.000	0.000	0.000
76	B	76	GLU	-1	-0.940	-0.963	39.170	-0.075	-0.075	0.000	0.000	0.000	0.000
77	B	77	VAL	0	-0.032	-0.008	37.904	0.000	0.000	0.000	0.000	0.000	0.000
78	B	78	VAL	0	0.086	0.037	40.752	0.001	0.001	0.000	0.000	0.000	0.000
79	B	79	ASN	0	-0.046	-0.027	43.000	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	80	GLU	-1	-0.913	-0.968	44.586	-0.065	-0.065	0.000	0.000	0.000	0.000
81	B	81	ARG	1	0.899	0.944	46.515	0.065	0.065	0.000	0.000	0.000	0.000
82	B	82	LYS	1	0.963	0.993	45.090	0.059	0.059	0.000	0.000	0.000	0.000
83	B	83	ASN	0	0.030	0.024	47.632	0.002	0.002	0.000	0.000	0.000	0.000
84	B	84	GLU	-1	-0.777	-0.877	49.950	-0.055	-0.055	0.000	0.000	0.000	0.000
85	B	85	SER	0	-0.081	-0.052	46.404	0.000	0.000	0.000	0.000	0.000	0.000
86	B	86	THR	0	-0.108	-0.076	48.441	0.001	0.001	0.000	0.000	0.000	0.000
87	B	87	GLU	-1	-0.931	-0.959	50.328	-0.041	-0.041	0.000	0.000	0.000	0.000
88	B	88	GLY	0	-0.014	0.013	50.400	0.001	0.001	0.000	0.000	0.000	0.000
89	B	89	ASN	0	0.003	-0.018	51.026	0.001	0.001	0.000	0.000	0.000	0.000
90	B	90	GLN	0	-0.055	-0.020	42.744	-0.002	-0.002	0.000	0.000	0.000	0.000
91	B	91	ARG	1	0.878	0.943	46.256	0.052	0.052	0.000	0.000	0.000	0.000
92	B	92	TRP	0	0.013	-0.007	37.807	0.004	0.004	0.000	0.000	0.000	0.000
93	B	93	SER	0	-0.042	-0.024	39.930	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	94	GLU	-1	-0.824	-0.907	35.716	-0.105	-0.105	0.000	0.000	0.000	0.000
95	B	95	ARG	1	0.925	0.975	35.762	0.086	0.086	0.000	0.000	0.000	0.000
96	B	96	ARG	1	0.899	0.953	32.969	0.112	0.112	0.000	0.000	0.000	0.000
97	B	97	PHE	0	-0.012	-0.018	36.433	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	98	GLY	0	0.033	0.015	37.920	0.000	0.000	0.000	0.000	0.000	0.000
99	B	99	SER	0	0.029	0.030	37.313	0.000	0.000	0.000	0.000	0.000	0.000
100	B	100	PHE	0	-0.021	-0.016	34.249	-0.006	-0.006	0.000	0.000	0.000	0.000
101	B	101	SER	0	0.051	0.022	33.054	0.004	0.004	0.000	0.000	0.000	0.000
102	B	102	ARG	1	0.875	0.951	24.916	0.212	0.212	0.000	0.000	0.000	0.000
103	B	103	THR	0	-0.006	-0.004	29.333	0.007	0.007	0.000	0.000	0.000	0.000
104	B	104	ILE	0	-0.023	-0.007	26.397	-0.016	-0.016	0.000	0.000	0.000	0.000
105	B	105	THR	0	-0.009	-0.004	25.623	0.022	0.022	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.054	-0.002	26.229	-0.016	-0.016	0.000	0.000	0.000	0.000
107	B	107	PRO	0	0.027	0.021	24.205	0.017	0.017	0.000	0.000	0.000	0.000
108	B	108	ALA	0	0.000	-0.012	26.485	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	109	LYS	1	0.875	0.936	29.408	0.143	0.143	0.000	0.000	0.000	0.000
110	B	110	ILE	0	0.035	0.025	32.916	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	111	ASP	-1	-0.888	-0.948	35.510	-0.081	-0.081	0.000	0.000	0.000	0.000
112	B	112	ALA	0	0.036	-0.005	39.010	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	113	ASP	-1	-0.925	-0.962	39.889	-0.077	-0.077	0.000	0.000	0.000	0.000
114	B	114	ARG	1	0.832	0.913	41.566	0.081	0.081	0.000	0.000	0.000	0.000
115	B	115	ILE	0	-0.042	0.004	36.965	-0.004	-0.004	0.000	0.000	0.000	0.000
116	B	116	GLU	-1	-0.954	-0.957	39.907	-0.089	-0.089	0.000	0.000	0.000	0.000
117	B	117	ALA	0	0.003	-0.013	39.562	-0.007	-0.007	0.000	0.000	0.000	0.000
118	B	118	ASN	0	-0.040	-0.014	40.039	0.004	0.004	0.000	0.000	0.000	0.000
119	B	119	PHE	0	-0.022	-0.004	39.255	-0.004	-0.004	0.000	0.000	0.000	0.000
120	B	120	SER	0	-0.022	-0.021	40.893	0.007	0.007	0.000	0.000	0.000	0.000
121	B	121	ASN	0	-0.014	-0.014	40.653	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	122	GLY	0	0.009	0.014	39.694	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	123	LEU	0	0.033	0.034	33.986	-0.005	-0.005	0.000	0.000	0.000	0.000
124	B	124	LEU	0	-0.057	-0.023	36.108	0.008	0.008	0.000	0.000	0.000	0.000
125	B	125	THR	0	0.040	-0.010	35.296	-0.006	-0.006	0.000	0.000	0.000	0.000
126	B	126	VAL	0	-0.053	-0.022	34.603	0.009	0.009	0.000	0.000	0.000	0.000
127	B	127	THR	0	0.035	0.012	34.848	-0.010	-0.010	0.000	0.000	0.000	0.000
128	B	128	LEU	0	-0.016	-0.017	32.661	0.008	0.008	0.000	0.000	0.000	0.000
129	B	129	PRO	0	0.036	0.014	34.707	-0.008	-0.008	0.000	0.000	0.000	0.000
130	B	130	LYS	1	0.797	0.884	29.491	0.176	0.176	0.000	0.000	0.000	0.000
131	B	131	VAL	0	-0.021	0.003	34.863	0.005	0.005	0.000	0.000	0.000	0.000
132	B	132	GLU	-1	-0.915	-0.968	34.170	-0.096	-0.096	0.000	0.000	0.000	0.000
133	B	133	LYS	1	0.873	0.956	34.608	0.080	0.080	0.000	0.000	0.000	0.000
134	B	134	SER	0	-0.034	-0.030	35.212	0.003	0.003	0.000	0.000	0.000	0.000
135	B	135	GLN	0	0.066	0.019	37.134	0.003	0.003	0.000	0.000	0.000	0.000
136	B	136	THR	0	0.038	0.018	37.354	0.004	0.004	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.910	0.962	35.423	0.075	0.075	0.000	0.000	0.000	0.000
138	B	138	LYS	1	0.983	0.989	38.290	0.061	0.061	0.000	0.000	0.000	0.000
139	B	139	GLN	0	0.022	0.016	39.860	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	140	ILE	0	0.017	0.001	38.414	0.001	0.001	0.000	0.000	0.000	0.000
141	B	141	ALA	0	-0.028	-0.003	41.540	0.001	0.001	0.000	0.000	0.000	0.000
142	B	142	ILE	0	0.025	0.016	40.476	0.000	0.000	0.000	0.000	0.000	0.000
143	B	143	LYS	1	0.991	0.997	43.106	0.025	0.025	0.000	0.000	0.000	0.000

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