FMO DATABASE

FMODB ID: 3921L

Calculation Name: 1CM9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CM9

Chain ID: A

ChEMBL ID:

UniProt ID: Q98157

Base Structure: X-ray

Registration Date: 2023-09-20

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	66
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-410150.537329
FMO2-HF: Nuclear repulsion	381983.078922
FMO2-HF: Total energy	-28167.458407
FMO2-MP2: Total energy	-28247.245469

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:7:SER)

Summations of interaction energy for fragment #1(A:7:SER)

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.
-2.732	-0.687	-0.016	-0.771	-1.257	0.003

Interaction energy analysis for fragmet #1(A:7:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.005

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	9	HIS	0	0.089	0.059	3.813	-1.984	-0.117	-0.015	-0.760	-1.092	0.003
4	A	10	ARG	1	0.811	0.905	5.241	-0.985	-0.807	-0.001	-0.011	-0.165	0.000
5	A	11	PRO	0	0.033	0.043	7.443	-0.032	-0.032	0.000	0.000	0.000	0.000
6	A	12	ASP	-1	-0.815	-0.915	10.240	-0.281	-0.281	0.000	0.000	0.000	0.000
7	A	13	LYS	1	0.821	0.909	13.572	0.132	0.132	0.000	0.000	0.000	0.000
8	A	14	CYS	0	-0.014	-0.003	17.059	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	15	CYS	0	0.022	0.029	19.446	0.025	0.025	0.000	0.000	0.000	0.000
10	A	16	LEU	0	0.070	0.034	20.601	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	17	GLY	0	0.013	0.011	24.153	0.008	0.008	0.000	0.000	0.000	0.000
12	A	18	TYR	0	-0.074	-0.067	27.243	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	19	GLN	0	0.003	0.010	29.938	0.011	0.011	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.985	0.991	32.199	0.038	0.038	0.000	0.000	0.000	0.000
15	A	21	ARG	1	0.928	0.972	34.129	0.024	0.024	0.000	0.000	0.000	0.000
16	A	22	PRO	0	0.061	0.008	36.625	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.055	-0.026	32.228	0.005	0.005	0.000	0.000	0.000	0.000
18	A	24	PRO	0	0.044	0.027	36.768	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	25	GLN	0	0.083	0.011	36.961	0.006	0.006	0.000	0.000	0.000	0.000
20	A	26	VAL	0	0.048	0.031	37.032	0.002	0.002	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.024	-0.012	35.357	0.005	0.005	0.000	0.000	0.000	0.000
22	A	28	LEU	0	-0.062	-0.017	31.377	0.003	0.003	0.000	0.000	0.000	0.000
23	A	29	SER	0	-0.049	-0.014	29.902	0.002	0.002	0.000	0.000	0.000	0.000
24	A	30	SER	0	0.044	0.029	27.901	0.000	0.000	0.000	0.000	0.000	0.000
25	A	31	TRP	0	-0.010	-0.005	27.185	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	32	TYR	0	0.065	0.045	19.879	0.020	0.020	0.000	0.000	0.000	0.000
27	A	33	PRO	0	-0.006	0.002	23.059	0.001	0.001	0.000	0.000	0.000	0.000
28	A	34	THR	0	0.004	0.009	20.124	0.007	0.007	0.000	0.000	0.000	0.000
29	A	35	SER	0	0.058	0.027	16.579	0.028	0.028	0.000	0.000	0.000	0.000
30	A	36	GLN	0	-0.014	-0.029	19.142	0.021	0.021	0.000	0.000	0.000	0.000
31	A	37	LEU	0	0.015	0.014	15.635	0.014	0.014	0.000	0.000	0.000	0.000
32	A	39	SER	0	0.009	0.013	19.683	0.028	0.028	0.000	0.000	0.000	0.000
33	A	40	LYS	1	0.916	0.964	22.107	0.164	0.164	0.000	0.000	0.000	0.000
34	A	41	PRO	0	0.059	0.039	23.913	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	42	GLY	0	0.004	-0.002	25.000	0.016	0.016	0.000	0.000	0.000	0.000
36	A	43	VAL	0	-0.033	-0.010	24.843	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	44	ILE	0	0.007	-0.002	21.213	0.007	0.007	0.000	0.000	0.000	0.000
38	A	45	PHE	0	-0.006	-0.007	25.402	0.005	0.005	0.000	0.000	0.000	0.000
39	A	46	LEU	0	0.017	0.008	23.771	0.005	0.005	0.000	0.000	0.000	0.000
40	A	47	THR	0	0.016	-0.002	27.771	0.005	0.005	0.000	0.000	0.000	0.000
41	A	48	LYS	1	0.910	0.934	29.608	0.000	0.000	0.000	0.000	0.000	0.000
42	A	49	ARG	1	0.937	0.976	31.155	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	50	GLY	0	0.043	0.019	27.120	0.010	0.010	0.000	0.000	0.000	0.000
44	A	51	ARG	1	0.892	0.954	25.622	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	52	GLN	0	0.057	0.036	20.845	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	53	VAL	0	-0.028	-0.019	25.489	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	55	ALA	0	0.009	-0.003	26.927	0.010	0.010	0.000	0.000	0.000	0.000
48	A	56	ASP	-1	-0.720	-0.818	28.573	-0.115	-0.115	0.000	0.000	0.000	0.000
49	A	57	LYS	1	0.969	0.967	26.145	0.161	0.161	0.000	0.000	0.000	0.000
50	A	58	SER	0	-0.018	-0.030	31.158	0.006	0.006	0.000	0.000	0.000	0.000
51	A	59	LYS	1	0.872	0.917	33.999	0.091	0.091	0.000	0.000	0.000	0.000
52	A	60	ASP	-1	-0.759	-0.872	36.094	-0.063	-0.063	0.000	0.000	0.000	0.000
53	A	61	TRP	0	0.003	0.002	33.831	0.002	0.002	0.000	0.000	0.000	0.000
54	A	62	VAL	0	-0.013	0.000	31.880	0.003	0.003	0.000	0.000	0.000	0.000
55	A	63	LYS	1	0.911	0.938	34.025	0.076	0.076	0.000	0.000	0.000	0.000
56	A	64	LYS	1	0.957	0.982	35.462	0.045	0.045	0.000	0.000	0.000	0.000
57	A	65	LEU	0	-0.030	-0.011	34.152	0.003	0.003	0.000	0.000	0.000	0.000
58	A	66	MET	0	-0.057	-0.021	30.019	0.001	0.001	0.000	0.000	0.000	0.000
59	A	67	GLN	0	-0.028	0.003	33.131	0.002	0.002	0.000	0.000	0.000	0.000
60	A	68	GLN	0	0.009	0.004	36.024	0.003	0.003	0.000	0.000	0.000	0.000
61	A	69	LEU	0	-0.053	-0.004	32.446	0.006	0.006	0.000	0.000	0.000	0.000
62	A	70	PRO	0	0.048	0.037	30.984	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	71	VAL	0	0.033	-0.010	25.322	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	72	THR	0	-0.073	-0.059	23.382	0.009	0.009	0.000	0.000	0.000	0.000
65	A	73	ALA	0	0.056	0.031	23.938	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.959	0.985	18.640	-0.109	-0.109	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:SER)