FMO DATABASE

FMODB ID: N97JQ

Calculation Name: 5CHL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CHL

Chain ID: A

ChEMBL ID:

UniProt ID: P0C0S5

Base Structure: X-ray

Registration Date: 2023-06-26

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	68
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-267965.3623
FMO2-HF: Nuclear repulsion	240115.220597
FMO2-HF: Total energy	-27850.141703
FMO2-MP2: Total energy	-27931.651945

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:4:ALA)

Summations of interaction energy for fragment #1(A:4:ALA)

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.
-10.198	-8.142	1.377	-1.581	-1.85	0.011

Interaction energy analysis for fragmet #1(A:4:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.012

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	6	SER	0	0.059	0.021	3.857	0.408	1.649	-0.008	-0.649	-0.583	0.003
4	A	7	ARG	1	0.930	0.972	6.119	-1.582	-1.582	0.000	0.000	0.000	0.000
5	A	8	SER	0	0.052	0.026	7.257	0.189	0.189	0.000	0.000	0.000	0.000
6	A	9	ARG	1	0.833	0.904	2.766	-9.145	-8.330	1.385	-0.932	-1.267	0.008
7	A	10	ARG	1	0.952	0.972	9.751	-0.741	-0.741	0.000	0.000	0.000	0.000
8	A	11	ASN	0	0.035	0.009	12.302	0.110	0.110	0.000	0.000	0.000	0.000
9	A	12	ASN	0	0.067	0.045	14.063	0.020	0.020	0.000	0.000	0.000	0.000
10	A	13	ALA	0	-0.027	-0.019	11.609	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.048	0.010	13.465	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.030	-0.009	14.416	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.948	0.969	17.078	-0.245	-0.245	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.007	0.018	13.626	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	18	ALA	0	0.015	0.000	16.066	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	19	HIS	0	-0.070	-0.030	17.649	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.015	-0.019	20.099	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	21	LEU	0	0.020	0.012	15.950	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	22	ASN	0	-0.010	0.002	20.650	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.879	-0.925	23.635	0.116	0.116	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.932	-0.968	21.339	0.193	0.193	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.952	-0.967	24.040	0.071	0.071	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.899	-0.944	26.848	0.063	0.063	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.862	-0.916	28.371	0.108	0.108	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.889	-0.947	28.279	0.084	0.084	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.048	-0.008	30.517	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	30	TYR	0	-0.060	-0.043	32.972	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.826	0.897	29.853	-0.111	-0.111	0.000	0.000	0.000	0.000
29	A	32	THR	0	-0.031	-0.011	33.662	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	33	SER	0	-0.039	-0.032	36.457	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	34	TYR	0	-0.086	-0.059	38.763	0.001	0.001	0.000	0.000	0.000	0.000
32	A	35	GLY	0	-0.006	0.009	40.754	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	36	GLY	0	-0.011	0.011	38.454	0.002	0.002	0.000	0.000	0.000	0.000
34	A	37	PHE	0	-0.056	-0.034	37.923	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	38	GLN	0	-0.069	-0.034	36.805	0.003	0.003	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.953	-0.967	39.334	0.068	0.068	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.864	-0.938	41.312	0.052	0.052	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.999	-1.005	42.633	0.061	0.061	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-1.055	-1.034	45.753	0.041	0.041	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.930	-0.943	47.716	0.042	0.042	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.796	0.878	49.565	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.948	-0.974	52.813	0.038	0.038	0.000	0.000	0.000	0.000
43	A	46	TYR	0	-0.027	-0.025	54.190	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.862	-0.907	55.848	0.029	0.029	0.000	0.000	0.000	0.000
45	A	48	GLN	0	0.066	0.041	59.597	0.000	0.000	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.757	0.862	60.498	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.948	-0.978	63.968	0.021	0.021	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.971	-0.970	64.954	0.022	0.022	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-1.001	-1.004	66.417	0.017	0.017	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.982	-0.998	68.322	0.015	0.015	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.917	-0.953	66.928	0.016	0.016	0.000	0.000	0.000	0.000
52	A	55	VAL	0	-0.086	-0.051	68.969	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	56	VAL	0	-0.016	0.007	69.093	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.903	-0.950	69.184	0.011	0.011	0.000	0.000	0.000	0.000
55	A	58	SER	0	-0.062	-0.048	72.184	0.000	0.000	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.925	-0.977	71.201	0.009	0.009	0.000	0.000	0.000	0.000
57	A	60	PHE	0	0.020	0.021	66.826	0.000	0.000	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.079	-0.039	71.868	0.000	0.000	0.000	0.000	0.000	0.000
59	A	62	ILE	0	-0.096	-0.033	74.710	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.844	-0.930	74.024	0.009	0.009	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.938	-0.960	67.444	0.009	0.009	0.000	0.000	0.000	0.000
62	A	65	ASN	0	-0.168	-0.094	70.095	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.965	-0.986	73.412	0.006	0.006	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.964	-0.967	76.640	0.007	0.007	0.000	0.000	0.000	0.000
65	A	68	PRO	0	-0.096	-0.041	76.889	0.000	0.000	0.000	0.000	0.000	0.000
66	A	69	VAL	0	0.079	0.029	73.816	0.000	0.000	0.000	0.000	0.000	0.000
67	A	70	SER	0	-0.059	-0.055	76.879	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.991	-0.962	75.362	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ALA)