FMO DATABASE

FMODB ID: 9G7R2

Calculation Name: 2C1M-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C1M

Chain ID: B

ChEMBL ID:

UniProt ID: P52293

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	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	46
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-159106.182973
FMO2-HF: Nuclear repulsion	139485.565471
FMO2-HF: Total energy	-19620.617502
FMO2-MP2: Total energy	-19675.569112

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-11.499	-10.158	8.062	-3.036	-6.366	0.021

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.016

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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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	B	3	LYS	1	0.904	0.936	2.249	-10.755	-9.468	8.062	-3.047	-6.301	0.021
4	B	4	ARG	1	1.001	0.989	3.806	-1.245	-1.191	0.000	0.011	-0.065	0.000
5	B	5	VAL	0	-0.007	0.020	6.843	0.356	0.356	0.000	0.000	0.000	0.000
6	B	6	ALA	0	-0.007	-0.013	9.709	-0.084	-0.084	0.000	0.000	0.000	0.000
7	B	7	GLU	-1	-0.936	-0.962	13.145	-0.156	-0.156	0.000	0.000	0.000	0.000
8	B	8	LYS	1	0.885	0.942	15.249	-0.093	-0.093	0.000	0.000	0.000	0.000
9	B	9	GLU	-1	-0.993	-0.994	17.394	0.043	0.043	0.000	0.000	0.000	0.000
10	B	10	LEU	0	-0.009	0.007	18.843	-0.009	-0.009	0.000	0.000	0.000	0.000
11	B	11	THR	0	-0.011	-0.016	20.838	0.008	0.008	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.832	-0.900	23.841	0.087	0.087	0.000	0.000	0.000	0.000
13	B	13	ARG	1	0.805	0.850	27.047	-0.064	-0.064	0.000	0.000	0.000	0.000
14	B	14	ASN	0	-0.005	0.003	23.081	0.008	0.008	0.000	0.000	0.000	0.000
15	B	15	TRP	0	-0.038	-0.007	24.727	0.004	0.004	0.000	0.000	0.000	0.000
16	B	16	ASP	-1	-0.980	-0.975	25.712	0.093	0.093	0.000	0.000	0.000	0.000
17	B	17	GLU	-1	-0.886	-0.948	25.929	0.021	0.021	0.000	0.000	0.000	0.000
18	B	18	GLU	-1	-0.972	-0.976	27.596	0.034	0.034	0.000	0.000	0.000	0.000
19	B	19	ASP	-1	-0.885	-0.950	23.758	0.050	0.050	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.965	-0.973	25.456	-0.061	-0.061	0.000	0.000	0.000	0.000
21	B	21	VAL	0	-0.136	-0.073	26.876	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.895	-0.939	22.368	-0.104	-0.104	0.000	0.000	0.000	0.000
23	B	23	GLU	-1	-0.973	-0.981	26.375	-0.033	-0.033	0.000	0.000	0.000	0.000
24	B	24	MET	0	-0.071	-0.038	24.724	-0.010	-0.010	0.000	0.000	0.000	0.000
25	B	25	GLY	0	0.064	0.042	26.084	-0.018	-0.018	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.089	-0.061	28.669	0.005	0.005	0.000	0.000	0.000	0.000
27	B	27	PHE	0	-0.004	0.006	25.768	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	28	SER	0	0.030	0.011	26.883	0.011	0.011	0.000	0.000	0.000	0.000
29	B	29	VAL	0	-0.015	-0.012	27.941	-0.014	-0.014	0.000	0.000	0.000	0.000
30	B	30	ALA	0	-0.032	-0.018	28.925	-0.004	-0.004	0.000	0.000	0.000	0.000
31	B	31	SER	0	0.085	0.033	30.482	0.010	0.010	0.000	0.000	0.000	0.000
32	B	32	GLU	-1	-0.798	-0.916	33.636	-0.118	-0.118	0.000	0.000	0.000	0.000
33	B	33	GLU	-1	-0.867	-0.931	34.331	-0.140	-0.140	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.010	-0.015	29.175	-0.005	-0.005	0.000	0.000	0.000	0.000
35	B	35	MET	0	-0.021	-0.023	31.742	-0.008	-0.008	0.000	0.000	0.000	0.000
36	B	36	LYS	1	0.766	0.906	33.847	0.126	0.126	0.000	0.000	0.000	0.000
37	B	37	ASN	0	-0.009	-0.002	33.204	0.008	0.008	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.915	0.979	26.080	0.211	0.211	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.013	0.018	30.820	0.012	0.012	0.000	0.000	0.000	0.000
40	B	40	VAL	0	0.013	-0.006	30.314	-0.011	-0.011	0.000	0.000	0.000	0.000
41	B	41	LYS	1	0.961	0.984	29.758	0.145	0.145	0.000	0.000	0.000	0.000
42	B	42	LYS	1	0.993	1.002	31.886	0.063	0.063	0.000	0.000	0.000	0.000
43	B	43	ALA	0	0.027	0.014	30.853	0.000	0.000	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.935	0.956	32.568	0.048	0.048	0.000	0.000	0.000	0.000
45	B	45	ARG	1	0.969	0.986	33.511	0.063	0.063	0.000	0.000	0.000	0.000
46	B	46	ARG	1	1.049	1.032	30.702	0.036	0.036	0.000	0.000	0.000	0.000

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