FMO DATABASE

FMODB ID: JL859

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

Total energy (hartree)

FMO2-HF: Electronic energy	-410534.761387
FMO2-HF: Nuclear repulsion	382367.857007
FMO2-HF: Total energy	-28166.904379
FMO2-MP2: Total energy	-28246.779644

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.
-3.439	-1.329	-0.016	-0.8	-1.295	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 : 0.006

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	0.094	0.061	3.646	-2.113	-0.195	-0.015	-0.788	-1.116	0.003
4	A	10	ARG	1	0.801	0.899	5.215	-1.452	-1.260	-0.001	-0.012	-0.179	0.000
5	A	11	PRO	0	0.033	0.043	7.391	-0.043	-0.043	0.000	0.000	0.000	0.000
6	A	12	ASP	-1	-0.799	-0.904	10.189	-0.269	-0.269	0.000	0.000	0.000	0.000
7	A	13	LYS	1	0.818	0.908	13.525	0.112	0.112	0.000	0.000	0.000	0.000
8	A	14	CYS	0	-0.001	0.005	17.008	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	15	CYS	0	0.017	0.022	19.401	0.026	0.026	0.000	0.000	0.000	0.000
10	A	16	LEU	0	0.062	0.024	20.478	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	17	GLY	0	0.015	0.016	24.108	0.007	0.007	0.000	0.000	0.000	0.000
12	A	18	TYR	0	-0.074	-0.092	27.194	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	19	GLN	0	-0.007	-0.019	29.890	0.013	0.013	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.971	0.984	32.147	0.032	0.032	0.000	0.000	0.000	0.000
15	A	21	ARG	1	0.937	0.995	34.078	0.017	0.017	0.000	0.000	0.000	0.000
16	A	22	PRO	0	0.057	0.002	36.572	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.061	-0.022	32.310	0.005	0.005	0.000	0.000	0.000	0.000
18	A	24	PRO	0	0.038	0.024	36.713	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	25	GLN	0	0.122	0.022	36.915	0.006	0.006	0.000	0.000	0.000	0.000
20	A	26	VAL	0	0.025	0.032	37.104	0.002	0.002	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.033	-0.017	35.490	0.005	0.005	0.000	0.000	0.000	0.000
22	A	28	LEU	0	-0.067	-0.021	31.820	0.004	0.004	0.000	0.000	0.000	0.000
23	A	29	SER	0	-0.057	-0.025	29.956	0.001	0.001	0.000	0.000	0.000	0.000
24	A	30	SER	0	0.052	0.046	27.768	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	31	TRP	0	-0.001	-0.004	27.122	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	32	TYR	0	0.060	0.041	19.963	0.019	0.019	0.000	0.000	0.000	0.000
27	A	33	PRO	0	-0.017	0.001	22.984	0.001	0.001	0.000	0.000	0.000	0.000
28	A	34	THR	0	-0.033	-0.009	20.087	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	35	SER	0	0.091	0.038	16.671	0.027	0.027	0.000	0.000	0.000	0.000
30	A	36	GLN	0	-0.014	-0.023	19.113	0.012	0.012	0.000	0.000	0.000	0.000
31	A	37	LEU	0	0.003	0.006	15.504	0.014	0.014	0.000	0.000	0.000	0.000
32	A	39	SER	0	-0.001	0.010	19.654	0.028	0.028	0.000	0.000	0.000	0.000
33	A	40	LYS	1	0.914	0.966	22.078	0.162	0.162	0.000	0.000	0.000	0.000
34	A	41	PRO	0	0.075	0.054	23.879	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	42	GLY	0	0.016	0.027	24.965	0.016	0.016	0.000	0.000	0.000	0.000
36	A	43	VAL	0	-0.030	-0.008	24.804	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	44	ILE	0	0.009	-0.004	21.194	0.007	0.007	0.000	0.000	0.000	0.000
38	A	45	PHE	0	-0.008	-0.008	25.351	0.004	0.004	0.000	0.000	0.000	0.000
39	A	46	LEU	0	0.019	0.007	24.041	0.006	0.006	0.000	0.000	0.000	0.000
40	A	47	THR	0	0.027	0.001	27.843	0.004	0.004	0.000	0.000	0.000	0.000
41	A	48	LYS	1	0.952	0.965	29.681	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	49	ARG	1	0.904	0.962	31.165	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	50	GLY	0	0.052	0.022	27.194	0.010	0.010	0.000	0.000	0.000	0.000
44	A	51	ARG	1	0.880	0.952	25.694	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	52	GLN	0	0.070	0.037	20.419	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	53	VAL	0	-0.030	-0.018	25.462	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	55	ALA	0	0.001	-0.005	26.875	0.009	0.009	0.000	0.000	0.000	0.000
48	A	56	ASP	-1	-0.760	-0.871	28.529	-0.113	-0.113	0.000	0.000	0.000	0.000
49	A	57	LYS	1	0.962	0.964	26.369	0.157	0.157	0.000	0.000	0.000	0.000
50	A	58	SER	0	-0.015	-0.022	31.120	0.006	0.006	0.000	0.000	0.000	0.000
51	A	59	LYS	1	0.913	0.956	33.964	0.079	0.079	0.000	0.000	0.000	0.000
52	A	60	ASP	-1	-0.792	-0.903	36.054	-0.060	-0.060	0.000	0.000	0.000	0.000
53	A	61	TRP	0	0.007	0.003	33.919	0.002	0.002	0.000	0.000	0.000	0.000
54	A	62	VAL	0	-0.011	0.007	32.253	0.003	0.003	0.000	0.000	0.000	0.000
55	A	63	LYS	1	0.955	0.971	33.982	0.076	0.076	0.000	0.000	0.000	0.000
56	A	64	LYS	1	0.970	0.992	35.423	0.041	0.041	0.000	0.000	0.000	0.000
57	A	65	LEU	0	-0.026	-0.010	34.067	0.003	0.003	0.000	0.000	0.000	0.000
58	A	66	MET	0	-0.059	-0.018	29.884	0.001	0.001	0.000	0.000	0.000	0.000
59	A	67	GLN	0	-0.018	0.006	33.076	0.002	0.002	0.000	0.000	0.000	0.000
60	A	68	GLN	0	-0.027	-0.020	36.024	0.003	0.003	0.000	0.000	0.000	0.000
61	A	69	LEU	0	-0.041	0.000	32.458	0.006	0.006	0.000	0.000	0.000	0.000
62	A	70	PRO	0	0.045	0.037	31.006	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	71	VAL	0	0.045	-0.007	25.290	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	72	THR	0	-0.096	-0.082	23.035	0.010	0.010	0.000	0.000	0.000	0.000
65	A	73	ALA	0	0.036	0.019	23.863	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.981	0.999	18.553	-0.113	-0.113	0.000	0.000	0.000	0.000

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