FMO DATABASE

FMODB ID: LJGV9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-159060.990675
FMO2-HF: Nuclear repulsion	139440.91693
FMO2-HF: Total energy	-19620.073745
FMO2-MP2: Total energy	-19675.065493

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.
-3.331	-4.173	8.645	-2.135	-5.667	0.015

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 : 0.001 / q_NPA : -0.019

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	0.896	0.935	1.982	-1.543	-2.464	8.645	-2.158	-5.566	0.015
4	B	4	ARG	1	0.998	0.988	3.856	-0.351	-0.272	0.000	0.023	-0.101	0.000
5	B	5	VAL	0	-0.007	0.022	6.981	0.213	0.213	0.000	0.000	0.000	0.000
6	B	6	ALA	0	0.000	-0.011	9.817	0.029	0.029	0.000	0.000	0.000	0.000
7	B	7	GLU	-1	-0.930	-0.955	13.249	-0.385	-0.385	0.000	0.000	0.000	0.000
8	B	8	LYS	1	1.000	1.004	15.406	0.173	0.173	0.000	0.000	0.000	0.000
9	B	9	GLU	-1	-0.988	-0.992	17.508	-0.425	-0.425	0.000	0.000	0.000	0.000
10	B	10	LEU	0	-0.011	0.006	18.812	0.029	0.029	0.000	0.000	0.000	0.000
11	B	11	THR	0	-0.039	-0.032	20.719	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.909	-0.961	23.453	-0.130	-0.130	0.000	0.000	0.000	0.000
13	B	13	ARG	1	0.927	0.938	26.447	0.179	0.179	0.000	0.000	0.000	0.000
14	B	14	ASN	0	-0.007	0.004	23.112	0.009	0.009	0.000	0.000	0.000	0.000
15	B	15	TRP	0	-0.074	-0.029	24.745	0.000	0.000	0.000	0.000	0.000	0.000
16	B	16	ASP	-1	-0.954	-0.966	25.684	-0.064	-0.064	0.000	0.000	0.000	0.000
17	B	17	GLU	-1	-0.957	-0.990	26.968	-0.153	-0.153	0.000	0.000	0.000	0.000
18	B	18	GLU	-1	-0.985	-0.977	27.682	-0.071	-0.071	0.000	0.000	0.000	0.000
19	B	19	ASP	-1	-0.935	-0.973	23.225	-0.139	-0.139	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.931	-0.957	25.104	-0.158	-0.158	0.000	0.000	0.000	0.000
21	B	21	VAL	0	-0.159	-0.081	27.049	0.011	0.011	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.891	-0.941	22.806	-0.142	-0.142	0.000	0.000	0.000	0.000
23	B	23	GLU	-1	-0.996	-0.994	26.530	-0.045	-0.045	0.000	0.000	0.000	0.000
24	B	24	MET	0	-0.061	-0.030	24.969	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	25	GLY	0	0.060	0.039	26.259	-0.010	-0.010	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.082	-0.056	28.760	0.014	0.014	0.000	0.000	0.000	0.000
27	B	27	PHE	0	-0.014	0.001	25.797	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	28	SER	0	0.029	0.010	26.813	0.003	0.003	0.000	0.000	0.000	0.000
29	B	29	VAL	0	-0.009	-0.006	27.866	0.002	0.002	0.000	0.000	0.000	0.000
30	B	30	ALA	0	-0.030	-0.022	29.225	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	31	SER	0	0.077	0.036	30.404	0.008	0.008	0.000	0.000	0.000	0.000
32	B	32	GLU	-1	-0.885	-0.955	33.562	-0.038	-0.038	0.000	0.000	0.000	0.000
33	B	33	GLU	-1	-0.959	-0.976	34.090	-0.075	-0.075	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.014	-0.013	29.188	0.002	0.002	0.000	0.000	0.000	0.000
35	B	35	MET	0	-0.012	-0.023	31.035	0.007	0.007	0.000	0.000	0.000	0.000
36	B	36	LYS	1	0.922	0.982	33.758	0.056	0.056	0.000	0.000	0.000	0.000
37	B	37	ASN	0	-0.001	-0.005	33.312	0.008	0.008	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.927	0.983	26.390	0.057	0.057	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.010	0.020	30.874	0.005	0.005	0.000	0.000	0.000	0.000
40	B	40	VAL	0	0.018	-0.003	30.417	0.004	0.004	0.000	0.000	0.000	0.000
41	B	41	LYS	1	0.958	0.980	30.217	-0.058	-0.058	0.000	0.000	0.000	0.000
42	B	42	LYS	1	0.995	1.008	32.249	-0.043	-0.043	0.000	0.000	0.000	0.000
43	B	43	ALA	0	0.025	0.012	31.385	0.006	0.006	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.947	0.968	33.136	-0.105	-0.105	0.000	0.000	0.000	0.000
45	B	45	ARG	1	0.946	0.969	33.946	-0.059	-0.059	0.000	0.000	0.000	0.000
46	B	46	ARG	1	1.059	1.032	31.592	-0.130	-0.130	0.000	0.000	0.000	0.000

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