FMO DATABASE

FMODB ID: 8564Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-267696.609919
FMO2-HF: Nuclear repulsion	239846.773921
FMO2-HF: Total energy	-27849.835998
FMO2-MP2: Total energy	-27931.326523

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.
-7.71	-5.335	0.413	-1.388	-1.4	0.006

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 : 0.036 / q_NPA : 0.008

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	0.034	0.008	3.617	-0.313	1.109	0.002	-0.804	-0.619	0.003
4	A	7	ARG	1	0.960	0.969	5.747	-1.392	-1.392	0.000	0.000	0.000	0.000
5	A	8	SER	0	0.027	0.017	7.308	0.007	0.007	0.000	0.000	0.000	0.000
6	A	9	ARG	1	0.862	0.932	2.757	-6.165	-5.212	0.411	-0.584	-0.781	0.003
7	A	10	ARG	1	0.957	0.975	9.882	-0.611	-0.611	0.000	0.000	0.000	0.000
8	A	11	ASN	0	0.062	0.013	12.235	0.075	0.075	0.000	0.000	0.000	0.000
9	A	12	ASN	0	0.030	0.027	14.304	0.041	0.041	0.000	0.000	0.000	0.000
10	A	13	ALA	0	-0.042	-0.022	11.935	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.062	0.021	13.587	0.014	0.014	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.036	-0.021	14.910	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.972	0.985	17.567	-0.216	-0.216	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.006	0.018	13.742	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	18	ALA	0	0.025	0.012	16.862	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	19	HIS	0	-0.076	-0.051	18.171	0.000	0.000	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.014	-0.009	20.192	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	21	LEU	0	0.006	0.013	16.021	0.002	0.002	0.000	0.000	0.000	0.000
19	A	22	ASN	0	-0.001	-0.004	20.715	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.868	-0.927	23.466	0.103	0.103	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.950	-0.973	21.410	0.192	0.192	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.977	-0.983	23.653	0.076	0.076	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.943	-0.976	26.600	0.062	0.062	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.863	-0.935	28.588	0.105	0.105	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.908	-0.948	28.274	0.087	0.087	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.050	-0.009	30.523	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	30	TYR	0	-0.014	-0.012	33.217	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.846	0.927	30.310	-0.107	-0.107	0.000	0.000	0.000	0.000
29	A	32	THR	0	-0.055	-0.021	33.910	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	33	SER	0	-0.039	-0.033	36.652	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	34	TYR	0	-0.068	-0.046	39.052	0.001	0.001	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.001	0.011	41.415	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	36	GLY	0	-0.019	0.014	38.662	0.002	0.002	0.000	0.000	0.000	0.000
34	A	37	PHE	0	-0.051	-0.037	38.239	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	38	GLN	0	-0.038	-0.021	36.776	0.002	0.002	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.961	-0.977	39.368	0.065	0.065	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.876	-0.936	41.777	0.053	0.053	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.998	-1.001	43.005	0.060	0.060	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-1.073	-1.041	46.057	0.042	0.042	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.933	-0.951	47.711	0.042	0.042	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.883	0.937	49.741	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.939	-0.966	52.719	0.037	0.037	0.000	0.000	0.000	0.000
43	A	46	TYR	0	-0.045	-0.033	54.325	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.913	-0.948	55.890	0.028	0.028	0.000	0.000	0.000	0.000
45	A	48	GLN	0	0.031	0.019	59.716	0.001	0.001	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.812	0.889	60.796	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.971	-0.990	63.966	0.021	0.021	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.969	-0.963	65.407	0.021	0.021	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.999	-1.005	66.718	0.017	0.017	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.996	-1.007	68.233	0.014	0.014	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.941	-0.966	66.926	0.016	0.016	0.000	0.000	0.000	0.000
52	A	55	VAL	0	-0.060	-0.029	69.039	0.000	0.000	0.000	0.000	0.000	0.000
53	A	56	VAL	0	-0.012	0.003	69.738	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.895	-0.946	69.433	0.011	0.011	0.000	0.000	0.000	0.000
55	A	58	SER	0	-0.072	-0.058	72.466	0.000	0.000	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.930	-0.980	71.119	0.009	0.009	0.000	0.000	0.000	0.000
57	A	60	PHE	0	0.005	0.020	67.256	0.000	0.000	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.042	-0.032	72.066	0.000	0.000	0.000	0.000	0.000	0.000
59	A	62	ILE	0	-0.101	-0.031	74.933	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.869	-0.942	74.217	0.008	0.008	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.927	-0.973	67.983	0.009	0.009	0.000	0.000	0.000	0.000
62	A	65	ASN	0	-0.137	-0.076	70.224	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.969	-0.974	73.579	0.006	0.006	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.977	-0.970	76.958	0.007	0.007	0.000	0.000	0.000	0.000
65	A	68	PRO	0	-0.093	-0.044	77.045	0.000	0.000	0.000	0.000	0.000	0.000
66	A	69	VAL	0	0.087	0.035	74.030	0.000	0.000	0.000	0.000	0.000	0.000
67	A	70	SER	0	-0.117	-0.063	76.872	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.940	-0.956	75.221	0.006	0.006	0.000	0.000	0.000	0.000

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