FMO DATABASE

FMODB ID: 76MNK

Calculation Name: 2IC9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IC9

Chain ID: A

ChEMBL ID:

UniProt ID: Q89462

Base Structure: X-ray

Registration Date: 2023-09-22

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	74
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-411278.159522
FMO2-HF: Nuclear repulsion	382287.627637
FMO2-HF: Total energy	-28990.531885
FMO2-MP2: Total energy	-29076.173231

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.
-9.571	-10.703	19.79	-6.692	-11.966	-0.012

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 : -0.065 / q_NPA : -0.018

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	THR	0	-0.017	-0.015	2.237	-5.637	-4.148	4.661	-1.895	-4.256	-0.019
4	A	4	LEU	0	0.049	0.010	2.662	-2.264	-1.672	4.534	-1.431	-3.695	0.000
5	A	5	LYS	1	0.866	0.938	2.899	1.545	2.266	0.040	-0.198	-0.563	0.000
6	A	6	GLU	-1	-0.800	-0.919	4.722	-1.984	-1.941	-0.001	-0.017	-0.024	0.000
7	A	7	VAL	0	-0.001	0.013	6.949	0.219	0.219	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.065	0.032	7.431	0.172	0.172	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.865	-0.910	8.933	-1.136	-1.136	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.032	-0.001	10.927	0.101	0.101	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.019	0.004	11.369	0.077	0.077	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.003	-0.021	12.406	0.025	0.025	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.005	0.006	14.674	0.054	0.054	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.059	-0.048	16.457	0.059	0.059	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.836	-0.903	16.790	-0.114	-0.114	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.009	0.008	17.894	0.025	0.025	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.901	0.951	20.481	0.169	0.169	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.016	0.001	22.411	0.015	0.015	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.003	0.009	23.271	0.012	0.012	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.021	-0.011	25.569	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.030	-0.023	26.507	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.886	0.924	26.016	0.056	0.056	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.040	-0.021	29.860	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.991	0.996	28.945	0.098	0.098	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.014	0.008	32.615	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.981	0.990	30.979	0.063	0.063	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.862	-0.926	35.916	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.009	-0.005	37.410	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.837	-0.922	37.278	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.851	0.917	37.741	0.050	0.050	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.011	0.008	41.997	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.014	-0.016	43.013	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.989	-0.980	44.514	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.071	-0.046	46.263	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.920	-0.949	47.700	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.021	0.029	47.686	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.747	-0.872	47.786	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.852	-0.931	47.574	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.020	-0.004	44.351	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.026	-0.032	43.536	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.853	0.919	42.514	0.015	0.015	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.041	-0.026	41.816	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.070	-0.030	38.494	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.004	-0.013	37.670	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.011	0.014	37.353	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.021	-0.023	35.387	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.886	0.955	33.098	0.051	0.051	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.937	0.950	32.154	0.018	0.018	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.008	0.016	32.003	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.034	-0.027	29.034	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.009	-0.001	27.517	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.023	0.015	27.170	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.042	0.030	26.584	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.012	-0.004	22.312	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.817	-0.901	22.097	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.049	-0.032	22.671	0.013	0.013	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.903	0.952	17.545	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.001	-0.007	17.247	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.015	-0.001	17.573	0.018	0.018	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.872	-0.937	18.405	0.076	0.076	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.016	-0.008	13.660	0.037	0.037	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.870	0.923	13.381	0.084	0.084	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.935	0.979	14.083	-0.080	-0.080	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.873	-0.937	11.900	0.202	0.202	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.014	-0.016	7.159	0.178	0.178	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.008	-0.003	9.617	0.270	0.270	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.882	-0.944	11.429	0.557	0.557	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.004	0.002	6.561	0.054	0.054	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.042	-0.018	6.900	0.440	0.440	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.046	-0.026	7.943	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.017	-0.006	8.997	-0.074	-0.074	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.039	-0.035	2.289	-1.489	-5.466	10.556	-3.151	-3.428	0.007
73	A	73	LYS	1	0.888	0.954	6.850	-1.142	-1.142	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.062	-0.010	9.736	-0.246	-0.246	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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