FMO DATABASE

FMODB ID: MN98Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-410605.370979
FMO2-HF: Nuclear repulsion	381615.86028
FMO2-HF: Total energy	-28989.510699
FMO2-MP2: Total energy	-29075.187536

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.
10.393	-34.767	78.306	-15.546	-17.6	-0.013

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 : -0.047 / q_NPA : 0.000

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	3	THR	0	-0.007	-0.007	1.973	10.807	-25.924	54.800	-8.618	-9.452	-0.031
4	A	4	LEU	0	0.081	0.026	2.501	-2.274	-0.981	3.864	-1.188	-3.969	-0.001
5	A	5	LYS	1	0.861	0.937	2.797	2.498	3.354	0.056	-0.207	-0.705	0.000
6	A	6	GLU	-1	-0.870	-0.964	4.624	-1.507	-1.323	-0.001	-0.021	-0.162	0.000
7	A	7	VAL	0	0.014	0.030	6.854	0.333	0.333	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.055	0.018	7.286	0.237	0.237	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.854	-0.910	8.815	-1.531	-1.531	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.048	-0.001	10.824	0.177	0.177	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.018	0.013	11.211	0.124	0.124	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.011	-0.004	12.416	0.069	0.069	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.009	-0.001	14.744	0.088	0.088	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.073	-0.051	16.444	0.104	0.104	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.907	-0.954	17.027	-0.291	-0.291	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.003	0.000	18.000	0.041	0.041	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.929	0.964	20.754	0.281	0.281	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.028	-0.002	22.273	0.026	0.026	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.008	0.000	23.143	0.021	0.021	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.019	-0.013	25.424	0.025	0.025	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.048	-0.025	26.180	0.020	0.020	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.943	0.958	25.735	0.136	0.136	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.040	-0.031	29.344	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	LYS	1	1.006	1.003	30.172	0.152	0.152	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.006	0.011	32.529	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.961	0.985	30.230	0.129	0.129	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.896	-0.932	35.882	-0.102	-0.102	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.013	-0.014	37.271	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.920	-0.974	36.566	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.866	0.922	37.420	0.092	0.092	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.006	0.006	41.857	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.027	-0.018	42.629	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-1.000	-0.986	44.353	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.060	-0.043	46.109	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.899	-0.938	47.559	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.025	0.010	47.552	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.839	-0.904	47.913	-0.046	-0.046	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.872	-0.971	47.442	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.025	-0.018	44.274	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.005	-0.011	43.415	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.959	0.985	42.381	0.033	0.033	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.028	-0.015	41.691	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.062	-0.030	38.177	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.007	-0.007	37.543	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.001	0.008	37.212	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.002	-0.011	35.033	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.880	0.956	32.849	0.094	0.094	0.000	0.000	0.000	0.000
48	A	48	ARG	1	1.022	1.005	32.014	0.046	0.046	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.006	0.009	31.856	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.025	-0.023	28.815	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.010	0.001	27.381	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.028	0.015	27.016	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.034	0.012	26.366	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.040	-0.010	21.832	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.840	-0.923	21.946	-0.102	-0.102	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.031	-0.011	22.506	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.995	0.999	17.603	0.116	0.116	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.012	-0.010	17.097	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.031	-0.007	17.403	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.929	-0.971	18.196	0.026	0.026	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.016	-0.008	13.697	0.038	0.038	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.937	0.969	13.219	0.179	0.179	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.926	0.973	13.951	-0.051	-0.051	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.858	-0.929	11.553	0.107	0.107	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.015	-0.012	6.889	0.200	0.200	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.017	-0.009	9.765	0.269	0.269	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.875	-0.939	11.597	0.612	0.612	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.012	-0.007	5.597	0.142	0.142	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.055	-0.023	6.949	0.638	0.638	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.042	-0.023	8.134	0.112	0.112	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.010	-0.015	9.116	-0.043	-0.043	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.083	-0.057	2.112	-0.182	-10.944	19.587	-5.512	-3.312	0.019
73	A	73	LYS	1	0.895	0.958	7.574	-1.067	-1.067	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.024	0.010	10.295	-0.199	-0.199	0.000	0.000	0.000	0.000

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