FMO DATABASE

FMODB ID: G6891

Calculation Name: 1O13-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O13

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X2D6

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	OptHSide
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	107
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-780592.321794
FMO2-HF: Nuclear repulsion	740820.602451
FMO2-HF: Total energy	-39771.719343
FMO2-MP2: Total energy	-39889.356169

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:MET)

Summations of interaction energy for fragment #1(A: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.
-9.862	-1.281	6.435	-5.084	-9.93	-0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.023

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	ILE	0	0.001	0.009	2.717	-0.848	2.697	0.451	-1.452	-2.544	0.003
4	A	4	ALA	0	0.023	0.012	5.105	-0.431	-0.397	-0.001	-0.004	-0.028	0.000
5	A	5	ILE	0	0.004	-0.001	8.169	0.335	0.335	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.036	0.015	11.610	-0.108	-0.108	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.021	-0.002	14.743	0.042	0.042	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.020	-0.014	17.390	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.849	-0.896	20.378	-0.076	-0.076	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.024	0.013	19.401	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.825	0.879	19.293	0.129	0.129	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.059	0.039	17.243	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.818	0.887	14.494	0.202	0.202	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.832	-0.909	15.438	-0.127	-0.127	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.050	-0.035	16.100	0.041	0.041	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.022	0.018	16.602	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.002	0.009	14.236	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.045	-0.047	17.094	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.837	-0.911	19.029	0.125	0.125	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.051	-0.033	21.205	0.033	0.033	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.072	0.021	14.399	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.029	-0.012	18.867	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.994	0.981	20.689	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.010	0.030	18.559	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.065	0.030	20.602	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.010	0.012	17.812	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.005	-0.002	13.231	0.076	0.076	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.006	0.012	12.042	-0.063	-0.063	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.005	-0.024	9.007	0.108	0.108	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.024	-0.001	6.280	-0.037	-0.037	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.887	0.946	4.795	0.857	0.945	-0.001	-0.045	-0.041	0.000
32	A	32	VAL	0	0.020	0.017	2.614	0.464	2.097	0.683	-0.566	-1.750	0.001
33	A	33	LYS	1	0.936	0.951	2.563	-3.686	-2.058	0.768	-1.157	-1.240	-0.015
34	A	34	ASN	0	-0.026	-0.020	5.077	0.408	0.454	-0.001	-0.001	-0.043	0.000
35	A	35	ASN	0	-0.032	-0.017	6.038	0.299	0.299	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.065	0.046	7.037	0.301	0.301	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.032	0.011	6.846	-0.730	-0.730	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.075	-0.039	6.758	0.196	0.196	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.871	-0.934	8.319	-1.187	-1.187	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.002	0.006	9.112	-0.271	-0.271	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.025	-0.007	11.263	0.178	0.178	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.025	-0.016	13.022	0.014	0.014	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.821	-0.886	14.006	-0.655	-0.655	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.906	-0.957	17.158	-0.152	-0.152	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.050	-0.029	18.889	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.025	0.003	19.330	0.021	0.021	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.070	-0.035	19.970	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.054	-0.013	22.615	0.019	0.019	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.017	-0.002	24.326	0.014	0.014	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.862	-0.921	27.596	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.112	-0.081	30.661	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.010	0.032	25.904	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	HIS	0	-0.044	-0.029	25.027	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.021	0.002	23.831	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.004	-0.006	20.256	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.063	0.032	16.909	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.042	-0.028	14.851	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.022	0.002	13.951	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.095	0.068	15.019	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.027	-0.027	10.460	-0.059	-0.059	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.832	0.906	7.937	-0.283	-0.283	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.949	-0.976	10.633	-0.269	-0.269	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.810	0.906	11.163	0.427	0.427	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.009	-0.006	7.426	-0.298	-0.298	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.051	-0.011	5.667	-0.303	-0.303	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.846	-0.921	2.804	0.124	0.813	0.128	-0.176	-0.641	0.000
67	A	67	LEU	0	-0.071	-0.029	4.070	-0.004	0.628	0.059	-0.124	-0.567	0.000
68	A	68	VAL	0	-0.005	0.003	6.135	-0.679	-0.679	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.008	0.010	7.095	0.150	0.150	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.000	-0.027	10.600	-0.206	-0.206	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.929	0.984	14.378	-0.092	-0.092	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.044	0.009	17.661	0.030	0.030	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.005	-0.018	15.805	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.002	0.010	19.422	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	ARG	1	1.008	0.978	20.188	-0.153	-0.153	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.985	0.995	20.890	-0.084	-0.084	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.034	0.027	17.599	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.016	-0.001	16.078	0.012	0.012	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.046	0.027	16.375	0.030	0.030	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.014	-0.010	17.720	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.032	0.006	12.080	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.924	-0.959	13.069	0.449	0.449	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.044	-0.021	14.738	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.074	-0.033	13.359	-0.051	-0.051	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.008	0.004	11.348	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.033	-0.008	7.822	0.127	0.127	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.936	0.969	6.659	-1.233	-1.233	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.037	0.008	9.084	0.088	0.088	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.023	0.024	7.887	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.897	0.942	11.587	-0.451	-0.451	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.029	-0.010	15.068	0.025	0.025	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.040	0.031	13.524	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.054	-0.059	15.639	-0.072	-0.072	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.064	0.043	17.096	0.029	0.029	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.026	-0.014	16.432	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.025	0.001	10.800	0.056	0.056	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.851	-0.916	11.440	-0.196	-0.196	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.843	-0.907	12.144	0.133	0.133	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.030	-0.017	10.836	0.110	0.110	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.005	0.001	6.309	0.253	0.253	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.011	-0.021	8.480	0.306	0.306	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.037	0.000	10.875	0.096	0.096	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.007	-0.015	2.295	-2.743	-2.693	4.343	-1.521	-2.872	0.000
104	A	104	LEU	0	-0.049	-0.023	4.641	-0.027	0.209	0.006	-0.038	-0.204	0.000
105	A	105	SER	0	-0.038	-0.014	7.861	-0.147	-0.147	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.014	-0.002	9.861	-0.118	-0.118	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.041	-0.011	11.001	-0.040	-0.040	0.000	0.000	0.000	0.000

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