FMO DATABASE

FMODB ID: 14Y9Z

Calculation Name: 2C5J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C5J

Chain ID: A

ChEMBL ID:

UniProt ID: Q03322

Base Structure: X-ray

Registration Date: 2023-03-13

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	87
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-482321.106862
FMO2-HF: Nuclear repulsion	446579.309088
FMO2-HF: Total energy	-35741.797774
FMO2-MP2: Total energy	-35846.999598

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:6:ASP)

Summations of interaction energy for fragment #1(A:6:ASP)

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.
15.73	23.576	9.616	-7.773	-9.69	0.1

Interaction energy analysis for fragmet #1(A:6:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.861 / q_NPA : -0.956

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

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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	8	PHE	0	0.062	0.041	2.436	-16.764	-12.588	1.936	-2.594	-3.519	0.029
4	A	9	GLN	0	-0.006	-0.016	2.053	-40.059	-37.076	7.660	-4.824	-5.819	0.069
5	A	10	GLN	0	-0.091	-0.042	3.951	-10.759	-10.072	0.020	-0.355	-0.352	0.002
6	A	11	VAL	0	0.061	0.034	5.895	-5.189	-5.189	0.000	0.000	0.000	0.000
7	A	12	VAL	0	0.007	0.018	6.783	-5.410	-5.410	0.000	0.000	0.000	0.000
8	A	13	LYS	1	0.826	0.912	8.014	-29.387	-29.387	0.000	0.000	0.000	0.000
9	A	14	ASP	-1	-0.810	-0.909	9.819	24.417	24.417	0.000	0.000	0.000	0.000
10	A	15	THR	0	0.043	0.024	11.505	-2.650	-2.650	0.000	0.000	0.000	0.000
11	A	16	LYS	1	0.939	0.973	12.475	-24.282	-24.282	0.000	0.000	0.000	0.000
12	A	17	GLU	-1	-0.930	-0.979	13.074	19.430	19.430	0.000	0.000	0.000	0.000
13	A	18	GLN	0	-0.025	-0.007	15.754	-0.506	-0.506	0.000	0.000	0.000	0.000
14	A	19	LEU	0	0.040	0.016	16.433	-1.174	-1.174	0.000	0.000	0.000	0.000
15	A	20	ASN	0	-0.030	-0.017	17.845	-1.391	-1.391	0.000	0.000	0.000	0.000
16	A	21	ARG	1	0.885	0.948	15.771	-17.662	-17.662	0.000	0.000	0.000	0.000
17	A	22	ILE	0	0.076	0.050	21.222	-0.663	-0.663	0.000	0.000	0.000	0.000
18	A	23	ASN	0	0.019	0.011	23.125	-0.796	-0.796	0.000	0.000	0.000	0.000
19	A	24	ASN	0	-0.038	-0.037	23.083	-0.694	-0.694	0.000	0.000	0.000	0.000
20	A	25	TYR	0	-0.077	-0.051	26.153	-0.352	-0.352	0.000	0.000	0.000	0.000
21	A	26	ILE	0	0.126	0.059	27.023	-0.405	-0.405	0.000	0.000	0.000	0.000
22	A	27	THR	0	-0.046	-0.007	28.643	-0.432	-0.432	0.000	0.000	0.000	0.000
23	A	28	ARG	1	0.898	0.941	26.403	-11.279	-11.279	0.000	0.000	0.000	0.000
24	A	29	HIS	1	0.814	0.886	31.375	-9.784	-9.784	0.000	0.000	0.000	0.000
25	A	30	ASN	0	0.009	0.022	32.902	-0.307	-0.307	0.000	0.000	0.000	0.000
26	A	31	THR	0	-0.173	-0.081	34.365	-0.254	-0.254	0.000	0.000	0.000	0.000
27	A	32	ALA	0	-0.006	0.004	36.524	-0.254	-0.254	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.011	0.012	38.358	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	34	ASP	-1	-0.952	-0.989	40.967	7.352	7.352	0.000	0.000	0.000	0.000
30	A	35	ASP	-1	-0.937	-0.956	36.167	8.895	8.895	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.840	-0.928	33.011	9.892	9.892	0.000	0.000	0.000	0.000
32	A	37	GLN	0	-0.105	-0.040	31.137	-0.129	-0.129	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.920	-0.959	31.980	9.287	9.287	0.000	0.000	0.000	0.000
34	A	39	GLU	-1	-0.969	-0.987	30.997	9.788	9.788	0.000	0.000	0.000	0.000
35	A	40	GLU	-1	-0.773	-0.888	28.591	10.279	10.279	0.000	0.000	0.000	0.000
36	A	41	ILE	0	-0.054	-0.023	26.053	0.637	0.637	0.000	0.000	0.000	0.000
37	A	42	GLN	0	-0.035	-0.029	25.946	0.399	0.399	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.913	-0.947	26.190	11.469	11.469	0.000	0.000	0.000	0.000
39	A	44	ILE	0	0.003	-0.005	21.439	0.654	0.654	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.075	-0.044	21.470	0.855	0.855	0.000	0.000	0.000	0.000
41	A	46	LYS	1	0.975	0.995	21.608	-10.828	-10.828	0.000	0.000	0.000	0.000
42	A	47	ASP	-1	-0.865	-0.913	19.740	14.928	14.928	0.000	0.000	0.000	0.000
43	A	48	VAL	0	-0.068	-0.048	16.351	1.230	1.230	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-0.952	-0.985	16.819	14.776	14.776	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.980	-0.980	17.871	16.353	16.353	0.000	0.000	0.000	0.000
46	A	51	THR	0	0.035	0.012	12.647	1.285	1.285	0.000	0.000	0.000	0.000
47	A	52	ILE	0	-0.040	-0.025	13.104	2.138	2.138	0.000	0.000	0.000	0.000
48	A	53	VAL	0	0.000	-0.002	13.906	0.920	0.920	0.000	0.000	0.000	0.000
49	A	54	ASP	-1	-0.878	-0.937	12.941	21.043	21.043	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.068	-0.033	8.017	2.539	2.539	0.000	0.000	0.000	0.000
51	A	56	ASP	-1	-0.881	-0.920	10.638	23.113	23.113	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.827	0.902	13.295	-18.110	-18.110	0.000	0.000	0.000	0.000
53	A	58	SER	0	-0.051	-0.035	8.935	1.265	1.265	0.000	0.000	0.000	0.000
54	A	59	ILE	0	0.034	0.017	8.923	1.332	1.332	0.000	0.000	0.000	0.000
55	A	60	ILE	0	-0.049	-0.027	10.624	-0.939	-0.939	0.000	0.000	0.000	0.000
56	A	61	VAL	0	-0.042	-0.027	11.535	-1.286	-1.286	0.000	0.000	0.000	0.000
57	A	62	MET	0	0.022	0.023	7.398	1.548	1.548	0.000	0.000	0.000	0.000
58	A	63	LYS	1	0.957	0.975	10.587	-21.572	-21.572	0.000	0.000	0.000	0.000
59	A	64	ARG	1	0.859	0.945	13.635	-20.715	-20.715	0.000	0.000	0.000	0.000
60	A	65	ASP	-1	-0.812	-0.921	11.912	23.031	23.031	0.000	0.000	0.000	0.000
61	A	66	GLU	-1	-0.935	-0.955	9.745	29.239	29.239	0.000	0.000	0.000	0.000
62	A	67	ASN	0	-0.057	-0.041	13.773	-0.833	-0.833	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.937	-0.966	16.836	15.984	15.984	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.899	-0.940	13.103	21.650	21.650	0.000	0.000	0.000	0.000
65	A	70	VAL	0	-0.090	-0.044	16.585	-1.056	-1.056	0.000	0.000	0.000	0.000
66	A	71	SER	0	0.006	0.001	18.806	-1.044	-1.044	0.000	0.000	0.000	0.000
67	A	72	GLY	0	0.000	0.011	20.424	-0.804	-0.804	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.942	0.958	15.854	-18.976	-18.976	0.000	0.000	0.000	0.000
69	A	74	GLU	-1	-0.924	-0.965	21.686	12.771	12.771	0.000	0.000	0.000	0.000
70	A	75	ALA	0	-0.028	-0.018	24.526	-0.729	-0.729	0.000	0.000	0.000	0.000
71	A	76	GLN	0	0.002	-0.002	22.279	-0.151	-0.151	0.000	0.000	0.000	0.000
72	A	77	VAL	0	-0.011	-0.005	25.015	-0.579	-0.579	0.000	0.000	0.000	0.000
73	A	78	LYS	1	0.965	0.976	27.627	-10.419	-10.419	0.000	0.000	0.000	0.000
74	A	79	ASN	0	0.037	0.018	29.448	-0.712	-0.712	0.000	0.000	0.000	0.000
75	A	80	ILE	0	0.016	0.009	28.419	-0.385	-0.385	0.000	0.000	0.000	0.000
76	A	81	LYS	1	0.903	0.960	30.398	-10.586	-10.586	0.000	0.000	0.000	0.000
77	A	82	GLN	0	0.042	0.021	33.925	-0.164	-0.164	0.000	0.000	0.000	0.000
78	A	83	GLN	0	-0.037	-0.020	33.750	-0.498	-0.498	0.000	0.000	0.000	0.000
79	A	84	LEU	0	-0.025	-0.013	35.902	-0.260	-0.260	0.000	0.000	0.000	0.000
80	A	85	ASP	-1	-0.916	-0.958	37.678	8.086	8.086	0.000	0.000	0.000	0.000
81	A	86	ALA	0	-0.017	-0.017	39.565	-0.249	-0.249	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.038	-0.021	39.609	-0.231	-0.231	0.000	0.000	0.000	0.000
83	A	88	LYS	1	0.921	0.964	40.048	-8.107	-8.107	0.000	0.000	0.000	0.000
84	A	89	LEU	0	0.056	0.037	43.872	-0.146	-0.146	0.000	0.000	0.000	0.000
85	A	90	ARG	1	0.869	0.935	44.428	-7.194	-7.194	0.000	0.000	0.000	0.000
86	A	91	PHE	0	-0.065	-0.034	45.776	-0.121	-0.121	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.970	-0.963	47.661	6.463	6.463	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ASP)