FMO DATABASE

FMODB ID: 85G3Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-781883.052036
FMO2-HF: Nuclear repulsion	742111.196636
FMO2-HF: Total energy	-39771.855401
FMO2-MP2: Total energy	-39889.45818

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.
-9.432	-3.864	11.664	-6.478	-10.754	-0.006

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 : 0.030 / q_NPA : 0.032

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	-0.006	-0.001	2.676	-0.829	2.769	0.512	-1.529	-2.582	0.003
4	A	4	ALA	0	0.023	0.016	5.165	-0.374	-0.340	-0.001	-0.003	-0.029	0.000
5	A	5	ILE	0	-0.005	-0.006	8.290	0.328	0.328	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.037	0.016	11.672	-0.107	-0.107	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.008	-0.008	14.883	0.043	0.043	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.017	-0.003	17.562	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.841	-0.899	20.376	-0.064	-0.064	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.015	0.015	19.247	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.816	0.866	19.070	0.118	0.118	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.060	0.042	17.192	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.820	0.880	14.342	0.189	0.189	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.824	-0.903	15.105	-0.107	-0.107	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.033	-0.033	15.836	0.040	0.040	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.019	0.020	16.523	0.027	0.027	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.010	0.004	14.125	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.039	-0.030	17.167	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.829	-0.904	18.864	0.157	0.157	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.065	-0.039	21.068	0.037	0.037	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.052	0.000	14.355	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.033	-0.016	18.502	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.981	0.982	20.655	-0.064	-0.064	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.006	0.030	18.626	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.049	0.024	20.592	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.016	0.008	18.026	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.001	-0.005	13.308	0.075	0.075	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.013	0.019	11.864	-0.067	-0.067	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.012	-0.025	9.018	0.151	0.151	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.015	0.015	6.060	-0.152	-0.152	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.896	0.942	5.002	1.098	1.098	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.011	0.007	2.421	-0.224	1.488	1.454	-0.777	-2.388	0.001
33	A	33	LYS	1	0.935	0.957	2.684	-2.668	-1.177	0.547	-0.991	-1.047	-0.012
34	A	34	ASN	0	-0.020	-0.017	5.188	0.358	0.403	-0.001	-0.001	-0.043	0.000
35	A	35	ASN	0	-0.028	-0.012	5.831	0.192	0.192	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.057	0.039	6.860	0.341	0.341	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.034	0.005	6.634	-0.742	-0.742	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.066	-0.036	6.644	0.177	0.177	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.858	-0.931	8.398	-1.233	-1.233	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.015	-0.007	9.042	-0.236	-0.236	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.005	0.001	11.148	0.204	0.204	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.020	-0.027	12.680	0.030	0.030	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.823	-0.863	14.272	-0.606	-0.606	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.905	-0.961	17.379	-0.130	-0.130	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.044	-0.025	19.157	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.004	-0.006	19.642	0.018	0.018	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.064	-0.025	20.215	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.054	-0.015	22.761	0.019	0.019	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.001	0.012	24.588	0.011	0.011	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.821	-0.911	27.694	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.125	-0.082	30.706	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.020	0.018	25.953	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	HIS	0	-0.050	-0.033	25.205	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.038	0.015	23.935	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.004	-0.015	20.215	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.046	0.033	16.995	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.032	-0.032	14.716	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.002	0.004	13.817	0.015	0.015	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.099	0.059	14.704	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.022	-0.022	10.438	-0.065	-0.065	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.796	0.885	8.082	-0.325	-0.325	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.937	-0.974	10.795	-0.245	-0.245	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.803	0.900	11.112	0.390	0.390	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.004	-0.001	7.538	-0.321	-0.321	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.032	-0.002	5.672	-0.346	-0.346	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.833	-0.910	3.079	0.404	0.896	0.043	-0.103	-0.432	0.000
67	A	67	LEU	0	-0.072	-0.026	4.342	0.149	0.711	0.029	-0.100	-0.492	0.000
68	A	68	VAL	0	0.000	0.005	6.155	-0.759	-0.759	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.011	0.010	6.953	0.188	0.188	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.006	-0.018	10.650	-0.217	-0.217	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.912	0.964	14.487	-0.121	-0.121	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.054	0.015	17.744	0.021	0.021	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.005	-0.008	15.841	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.013	0.020	19.426	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.990	0.965	20.503	-0.186	-0.186	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.983	0.989	20.662	-0.101	-0.101	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.038	0.028	17.684	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.028	-0.002	15.820	0.019	0.019	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.065	0.035	16.050	0.035	0.035	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.013	-0.005	17.524	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.023	0.010	11.896	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.919	-0.961	12.809	0.523	0.523	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.049	-0.024	14.547	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.060	-0.024	13.153	-0.071	-0.071	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.030	0.023	11.217	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.033	-0.002	7.666	0.220	0.220	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.862	0.926	6.635	-1.579	-1.579	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.024	-0.005	9.213	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.018	0.021	8.048	-0.083	-0.083	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.918	0.947	11.568	-0.560	-0.560	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.008	0.002	15.167	0.020	0.020	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.023	0.024	13.460	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.047	-0.056	15.553	-0.081	-0.081	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.074	0.046	16.931	0.033	0.033	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.026	-0.007	16.242	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.023	0.001	10.808	0.068	0.068	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.840	-0.907	11.288	-0.184	-0.184	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.826	-0.897	12.237	0.169	0.169	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.064	-0.027	10.881	0.112	0.112	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.010	-0.002	6.299	0.271	0.271	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.021	-0.029	8.458	0.321	0.321	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.049	-0.016	10.861	0.058	0.058	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.001	-0.017	2.251	-2.554	-5.149	9.076	-2.939	-3.543	0.002
104	A	104	LEU	0	-0.055	-0.023	4.647	-0.084	0.145	0.005	-0.035	-0.198	0.000
105	A	105	SER	0	-0.016	-0.015	7.910	-0.202	-0.202	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.012	0.002	9.707	-0.113	-0.113	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.044	-0.001	10.690	-0.026	-0.026	0.000	0.000	0.000	0.000

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