FMO DATABASE

FMODB ID: Z6N3N

Calculation Name: 4O6K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4O6K

Chain ID: A

ChEMBL ID:

UniProt ID: Q5TLE4

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	141
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1419373.281427
FMO2-HF: Nuclear repulsion	1359688.039361
FMO2-HF: Total energy	-59685.242066
FMO2-MP2: Total energy	-59854.691174

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(A:1:GLY)

Summations of interaction energy for fragment #1(A:1:GLY)

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.
-4.011	-2.034	9.691	-6.602	-5.066	-0.034

Interaction energy analysis for fragmet #1(A:1:GLY)

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 : 0.007

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	A	3	ARG	1	0.828	0.889	3.874	2.456	3.828	-0.010	-0.851	-0.511	0.004
4	A	4	PRO	0	0.012	0.025	6.858	0.422	0.422	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.036	0.005	7.165	-0.152	-0.152	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.031	-0.021	7.962	0.139	0.139	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.010	0.005	5.697	0.210	0.210	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.824	-0.894	2.374	-2.347	-2.049	5.916	-3.758	-2.457	-0.030
9	A	9	SER	0	-0.053	-0.013	5.066	0.666	0.716	-0.001	-0.002	-0.046	0.000
10	A	10	SER	0	0.030	0.010	8.799	-0.187	-0.187	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.021	0.009	9.803	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.001	-0.008	10.003	-0.081	-0.081	0.000	0.000	0.000	0.000
13	A	13	TRP	0	0.009	-0.003	6.318	0.170	0.170	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.061	-0.023	11.657	0.046	0.046	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.823	-0.904	14.890	-0.104	-0.104	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.012	-0.013	12.226	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.002	0.009	15.043	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.016	0.007	16.707	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.031	-0.006	19.108	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.025	-0.031	18.325	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.869	-0.917	20.389	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.033	-0.030	22.617	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.018	0.006	23.392	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.805	0.878	22.697	0.060	0.060	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.099	-0.038	26.011	0.017	0.017	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.779	-0.874	28.716	-0.080	-0.080	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.935	-0.964	30.944	-0.067	-0.067	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.829	-0.896	27.580	-0.149	-0.149	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.087	-0.056	29.161	0.017	0.017	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.869	-0.924	24.432	-0.185	-0.185	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.082	-0.048	27.347	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.865	0.917	18.433	0.337	0.337	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.034	-0.030	23.881	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.053	-0.021	17.373	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.014	-0.008	20.371	0.023	0.023	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.030	-0.016	17.719	-0.043	-0.043	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.019	-0.003	15.199	0.013	0.013	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.037	-0.031	16.008	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.023	-0.015	10.856	-0.085	-0.085	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.824	-0.897	12.698	-0.421	-0.421	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.010	0.020	15.274	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.071	-0.016	10.524	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.026	-0.011	8.590	-0.118	-0.118	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.932	-0.946	12.617	-0.395	-0.395	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.894	-0.957	14.564	-0.599	-0.599	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.063	-0.025	15.370	-0.049	-0.049	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.010	-0.035	13.900	0.031	0.031	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.049	0.006	7.952	0.534	0.534	0.000	0.000	0.000	0.000
49	A	49	CYS	0	-0.014	-0.026	13.136	0.058	0.058	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.032	-0.017	16.435	0.084	0.084	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.022	-0.005	14.282	0.133	0.133	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.051	0.035	14.844	0.042	0.042	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.826	0.902	16.256	0.441	0.441	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.021	-0.009	18.583	0.063	0.063	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.015	0.015	14.083	0.053	0.053	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.795	0.898	17.981	0.444	0.444	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.049	-0.034	20.849	0.042	0.042	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.021	-0.024	19.523	0.018	0.018	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.026	-0.010	19.176	0.033	0.033	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.085	-0.053	21.818	0.047	0.047	0.000	0.000	0.000	0.000
61	A	61	HIS	0	0.003	0.017	24.955	0.025	0.025	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.027	0.013	22.519	0.015	0.015	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.015	-0.015	19.025	0.019	0.019	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.880	-0.924	23.611	-0.151	-0.151	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.066	-0.051	26.592	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.796	-0.897	29.416	-0.104	-0.104	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.999	-0.980	32.619	-0.075	-0.075	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.065	-0.002	31.784	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.012	-0.004	27.514	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.778	-0.893	27.192	-0.144	-0.144	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.063	-0.010	28.386	0.008	0.008	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.773	0.892	27.586	0.098	0.098	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.030	-0.042	23.694	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.041	0.021	24.974	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.024	0.003	19.997	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.006	0.006	20.784	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.923	0.959	21.596	0.093	0.093	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.073	-0.037	17.660	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.033	0.012	16.486	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.790	0.890	17.429	0.124	0.124	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.810	-0.896	19.562	-0.205	-0.205	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.015	-0.005	15.571	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.013	-0.002	13.501	-0.092	-0.092	0.000	0.000	0.000	0.000
84	A	84	HIS	0	0.023	0.014	15.706	-0.063	-0.063	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.818	0.891	15.795	0.242	0.242	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.015	0.018	11.201	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.772	-0.875	13.674	-0.507	-0.507	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.057	-0.038	16.532	0.034	0.034	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.910	-0.950	11.351	-0.980	-0.980	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.034	0.005	11.001	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.018	-0.017	14.922	0.051	0.051	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.037	-0.004	17.599	0.083	0.083	0.000	0.000	0.000	0.000
93	A	93	HIS	0	-0.040	-0.020	14.330	0.066	0.066	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.926	0.964	18.462	0.478	0.478	0.000	0.000	0.000	0.000
95	A	96	HIS	0	-0.010	0.002	21.690	0.065	0.065	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.731	-0.829	22.318	-0.359	-0.359	0.000	0.000	0.000	0.000
97	A	98	TYR	0	0.062	0.023	19.861	0.022	0.022	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.050	-0.045	23.309	0.003	0.003	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.019	-0.016	25.985	0.018	0.018	0.000	0.000	0.000	0.000
100	A	101	HIS	0	0.097	0.051	22.094	0.025	0.025	0.000	0.000	0.000	0.000
101	A	102	PRO	0	0.005	-0.006	25.339	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.048	0.031	20.350	0.021	0.021	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.035	0.022	21.375	0.008	0.008	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.772	0.862	23.644	0.284	0.284	0.000	0.000	0.000	0.000
105	A	106	GLN	0	-0.038	-0.011	24.616	0.013	0.013	0.000	0.000	0.000	0.000
106	A	107	PHE	0	0.086	0.048	22.573	0.014	0.014	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.919	0.970	25.037	0.308	0.308	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.885	0.949	27.507	0.219	0.219	0.000	0.000	0.000	0.000
109	A	110	ASN	0	0.051	0.026	27.504	0.023	0.023	0.000	0.000	0.000	0.000
110	A	111	TYR	0	0.068	0.031	26.481	0.011	0.011	0.000	0.000	0.000	0.000
111	A	112	HIS	0	0.020	0.009	28.549	0.009	0.009	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.031	-0.027	31.917	0.012	0.012	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.033	0.012	30.336	0.009	0.009	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.009	-0.014	31.397	0.009	0.009	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.087	-0.040	33.183	0.008	0.008	0.000	0.000	0.000	0.000
116	A	117	MET	0	-0.066	-0.023	35.664	0.009	0.009	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.805	-0.908	35.022	-0.098	-0.098	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.003	0.005	31.620	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.002	0.011	31.351	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.049	0.027	30.522	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.027	-0.008	29.387	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.788	0.887	26.915	0.153	0.153	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.034	0.022	25.718	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.813	0.923	25.062	0.147	0.147	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.003	-0.010	23.133	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.001	0.003	21.338	-0.042	-0.042	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.066	0.045	20.344	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.771	-0.871	19.298	-0.296	-0.296	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.031	-0.037	16.087	-0.061	-0.061	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.035	0.009	13.036	-0.138	-0.138	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.008	0.002	12.780	-0.087	-0.087	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.019	0.003	13.620	-0.095	-0.095	0.000	0.000	0.000	0.000
133	A	134	TYR	0	-0.008	-0.021	9.068	-0.245	-0.245	0.000	0.000	0.000	0.000
134	A	135	HIS	0	-0.018	-0.024	8.720	-0.359	-0.359	0.000	0.000	0.000	0.000
135	A	136	TYR	0	0.010	0.003	8.922	-0.255	-0.255	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.004	0.010	10.071	-0.100	-0.100	0.000	0.000	0.000	0.000
137	A	138	PHE	0	-0.035	-0.009	2.351	-2.084	-2.126	3.765	-1.863	-1.860	-0.008
138	A	139	GLU	-1	-0.845	-0.925	5.466	-2.187	-2.187	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.018	-0.011	6.534	0.269	0.269	0.000	0.000	0.000	0.000
140	A	142	THR	0	0.105	0.067	3.219	-0.413	-0.114	0.021	-0.128	-0.192	0.000
141	A	143	PRO	0	-0.081	-0.019	5.604	0.970	0.970	0.000	0.000	0.000	0.000

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