FMO DATABASE

FMODB ID: M38LZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-159212.496618
FMO2-HF: Nuclear repulsion	139591.570214
FMO2-HF: Total energy	-19620.926404
FMO2-MP2: Total energy	-19675.869738

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.
-11.609	-9.925	7.3	-3.238	-5.745	0.02

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 : 0.034 / q_NPA : 0.011

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	0.916	0.955	2.499	-11.070	-9.410	7.301	-3.229	-5.731	0.020
4	B	4	ARG	1	0.909	0.942	4.137	-1.031	-1.007	-0.001	-0.009	-0.014	0.000
5	B	5	VAL	0	0.001	0.008	7.127	0.466	0.466	0.000	0.000	0.000	0.000
6	B	6	ALA	0	0.000	-0.005	9.972	-0.055	-0.055	0.000	0.000	0.000	0.000
7	B	7	GLU	-1	-0.862	-0.927	13.480	-0.233	-0.233	0.000	0.000	0.000	0.000
8	B	8	LYS	1	0.816	0.895	15.320	-0.085	-0.085	0.000	0.000	0.000	0.000
9	B	9	GLU	-1	-0.982	-0.987	17.658	0.036	0.036	0.000	0.000	0.000	0.000
10	B	10	LEU	0	-0.015	-0.004	19.066	-0.004	-0.004	0.000	0.000	0.000	0.000
11	B	11	THR	0	-0.029	-0.029	21.092	0.014	0.014	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.826	-0.890	24.100	0.084	0.084	0.000	0.000	0.000	0.000
13	B	13	ARG	1	0.818	0.871	27.374	-0.062	-0.062	0.000	0.000	0.000	0.000
14	B	14	ASN	0	0.012	0.003	23.071	0.007	0.007	0.000	0.000	0.000	0.000
15	B	15	TRP	0	-0.056	-0.014	24.474	0.004	0.004	0.000	0.000	0.000	0.000
16	B	16	ASP	-1	-0.975	-0.968	25.472	0.088	0.088	0.000	0.000	0.000	0.000
17	B	17	GLU	-1	-0.853	-0.928	25.417	0.015	0.015	0.000	0.000	0.000	0.000
18	B	18	GLU	-1	-0.951	-0.972	27.676	0.028	0.028	0.000	0.000	0.000	0.000
19	B	19	ASP	-1	-0.856	-0.906	23.493	0.029	0.029	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.977	-0.996	25.736	-0.071	-0.071	0.000	0.000	0.000	0.000
21	B	21	VAL	0	-0.122	-0.067	26.987	0.000	0.000	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.918	-0.948	22.394	-0.124	-0.124	0.000	0.000	0.000	0.000
23	B	23	GLU	-1	-0.959	-0.973	26.473	-0.044	-0.044	0.000	0.000	0.000	0.000
24	B	24	MET	0	-0.057	-0.037	24.724	-0.010	-0.010	0.000	0.000	0.000	0.000
25	B	25	GLY	0	0.055	0.044	26.250	-0.018	-0.018	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.091	-0.067	28.242	0.009	0.009	0.000	0.000	0.000	0.000
27	B	27	PHE	0	-0.014	0.005	25.341	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	28	SER	0	0.044	0.014	26.784	0.009	0.009	0.000	0.000	0.000	0.000
29	B	29	VAL	0	-0.026	-0.012	27.933	-0.014	-0.014	0.000	0.000	0.000	0.000
30	B	30	ALA	0	-0.022	-0.010	28.664	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	31	SER	0	0.078	0.030	30.429	0.009	0.009	0.000	0.000	0.000	0.000
32	B	32	GLU	-1	-0.783	-0.902	33.623	-0.125	-0.125	0.000	0.000	0.000	0.000
33	B	33	GLU	-1	-0.858	-0.916	34.416	-0.140	-0.140	0.000	0.000	0.000	0.000
34	B	34	VAL	0	0.012	0.004	28.895	-0.005	-0.005	0.000	0.000	0.000	0.000
35	B	35	MET	0	-0.044	-0.034	31.148	-0.007	-0.007	0.000	0.000	0.000	0.000
36	B	36	LYS	1	0.764	0.881	33.427	0.127	0.127	0.000	0.000	0.000	0.000
37	B	37	ASN	0	-0.026	-0.005	32.975	0.008	0.008	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.900	0.962	26.229	0.208	0.208	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.022	0.019	30.784	0.012	0.012	0.000	0.000	0.000	0.000
40	B	40	VAL	0	0.007	0.000	30.161	-0.011	-0.011	0.000	0.000	0.000	0.000
41	B	41	LYS	1	0.962	0.976	29.713	0.142	0.142	0.000	0.000	0.000	0.000
42	B	42	LYS	1	0.982	0.996	31.416	0.063	0.063	0.000	0.000	0.000	0.000
43	B	43	ALA	0	0.059	0.033	29.879	0.003	0.003	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.944	0.967	31.763	0.049	0.049	0.000	0.000	0.000	0.000
45	B	45	ARG	1	0.937	0.968	33.038	0.065	0.065	0.000	0.000	0.000	0.000
46	B	46	ARG	1	1.046	1.028	30.125	0.035	0.035	0.000	0.000	0.000	0.000

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