FMO DATABASE

FMODB ID: JQ7Z9

Calculation Name: 4C92-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4C92

Chain ID: D

ChEMBL ID:

UniProt ID: P47017

Base Structure: X-ray

Registration Date: 2023-09-23

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	84
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-554794.863786
FMO2-HF: Nuclear repulsion	521110.516118
FMO2-HF: Total energy	-33684.347668
FMO2-MP2: Total energy	-33781.886984

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(D:1:MET)

Summations of interaction energy for fragment #1(D: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.
-10.808	-4.367	11.067	-5.286	-12.224	-0.029

Interaction energy analysis for fragmet #1(D:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : 0.000

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	D	3	PRO	0	0.035	0.006	3.014	-2.941	-0.835	0.157	-0.799	-1.465	0.003
4	D	4	LEU	0	0.021	0.020	2.179	-2.135	-1.180	2.538	-0.817	-2.677	0.001
5	D	5	TYR	0	-0.001	-0.006	2.999	-3.079	-0.769	1.484	-1.105	-2.689	-0.010
6	D	6	LEU	0	0.018	0.015	5.724	0.145	0.145	0.000	0.000	0.000	0.000
7	D	7	LEU	0	0.050	0.017	7.615	-0.049	-0.049	0.000	0.000	0.000	0.000
8	D	8	THR	0	-0.055	-0.025	7.594	-0.033	-0.033	0.000	0.000	0.000	0.000
9	D	9	ASN	0	-0.031	-0.018	10.195	-0.089	-0.089	0.000	0.000	0.000	0.000
10	D	10	ALA	0	-0.026	-0.007	12.372	-0.003	-0.003	0.000	0.000	0.000	0.000
11	D	11	LYS	1	0.877	0.934	12.550	-0.072	-0.072	0.000	0.000	0.000	0.000
12	D	12	GLY	0	-0.018	-0.005	15.479	-0.027	-0.027	0.000	0.000	0.000	0.000
13	D	13	GLN	0	-0.014	0.002	17.168	-0.006	-0.006	0.000	0.000	0.000	0.000
14	D	14	GLN	0	-0.050	-0.024	18.324	0.020	0.020	0.000	0.000	0.000	0.000
15	D	15	MET	0	-0.048	-0.027	13.489	0.053	0.053	0.000	0.000	0.000	0.000
16	D	16	GLN	0	0.015	-0.007	18.279	-0.021	-0.021	0.000	0.000	0.000	0.000
17	D	17	ILE	0	-0.011	-0.008	14.531	0.067	0.067	0.000	0.000	0.000	0.000
18	D	18	GLH	0	-0.001	-0.013	16.993	-0.049	-0.049	0.000	0.000	0.000	0.000
19	D	19	LEU	0	0.016	0.002	16.410	0.103	0.103	0.000	0.000	0.000	0.000
20	D	20	LYS	1	0.846	0.897	13.951	-0.754	-0.754	0.000	0.000	0.000	0.000
21	D	21	ASN	0	-0.047	-0.032	18.825	0.012	0.012	0.000	0.000	0.000	0.000
22	D	22	GLY	0	0.004	0.019	21.334	-0.025	-0.025	0.000	0.000	0.000	0.000
23	D	23	GLU	-1	-0.855	-0.923	22.458	0.224	0.224	0.000	0.000	0.000	0.000
24	D	24	ILE	0	-0.053	-0.025	20.970	0.052	0.052	0.000	0.000	0.000	0.000
25	D	25	ILE	0	0.021	0.003	19.057	-0.030	-0.030	0.000	0.000	0.000	0.000
26	D	26	GLN	0	0.001	0.027	19.504	0.040	0.040	0.000	0.000	0.000	0.000
27	D	27	GLY	0	0.036	0.010	20.271	-0.028	-0.028	0.000	0.000	0.000	0.000
28	D	28	ILE	0	-0.031	-0.010	19.805	0.023	0.023	0.000	0.000	0.000	0.000
29	D	29	LEU	0	0.014	0.024	12.834	-0.014	-0.014	0.000	0.000	0.000	0.000
30	D	30	THR	0	0.054	0.022	16.512	-0.026	-0.026	0.000	0.000	0.000	0.000
31	D	31	ASN	0	-0.013	-0.020	13.593	-0.054	-0.054	0.000	0.000	0.000	0.000
32	D	32	VAL	0	0.043	0.032	7.660	0.075	0.075	0.000	0.000	0.000	0.000
33	D	33	ASP	-1	-0.762	-0.864	7.831	0.161	0.161	0.000	0.000	0.000	0.000
34	D	34	ASN	0	-0.020	-0.030	2.172	-1.674	-2.551	5.487	-1.456	-3.154	-0.008
35	D	35	TRP	0	-0.015	-0.006	3.150	-1.219	0.622	1.402	-1.100	-2.143	-0.015
36	D	36	MET	0	-0.057	-0.037	4.981	0.178	0.284	-0.001	-0.009	-0.096	0.000
37	D	37	ASN	0	-0.078	-0.052	7.090	-0.088	-0.088	0.000	0.000	0.000	0.000
38	D	38	LEU	0	-0.011	-0.009	9.722	0.030	0.030	0.000	0.000	0.000	0.000
39	D	39	THR	0	0.022	0.013	12.948	-0.048	-0.048	0.000	0.000	0.000	0.000
40	D	40	LEU	0	-0.037	-0.014	15.618	0.016	0.016	0.000	0.000	0.000	0.000
41	D	41	SER	0	0.072	0.020	18.572	-0.021	-0.021	0.000	0.000	0.000	0.000
42	D	42	ASN	0	-0.057	-0.022	22.144	0.016	0.016	0.000	0.000	0.000	0.000
43	D	43	VAL	0	0.045	0.021	22.006	0.011	0.011	0.000	0.000	0.000	0.000
44	D	44	THR	0	-0.062	-0.031	24.039	-0.029	-0.029	0.000	0.000	0.000	0.000
45	D	45	GLU	-1	-0.934	-0.968	23.914	0.221	0.221	0.000	0.000	0.000	0.000
46	D	46	TYR	0	0.020	0.003	24.845	-0.013	-0.013	0.000	0.000	0.000	0.000
47	D	47	SER	0	0.110	0.063	25.238	0.021	0.021	0.000	0.000	0.000	0.000
48	D	48	GLU	-1	-0.827	-0.885	23.709	0.329	0.329	0.000	0.000	0.000	0.000
49	D	49	GLU	-1	-0.938	-0.963	26.375	0.162	0.162	0.000	0.000	0.000	0.000
50	D	50	SER	0	-0.043	-0.025	29.044	-0.014	-0.014	0.000	0.000	0.000	0.000
51	D	51	ALA	0	-0.002	-0.008	27.574	-0.009	-0.009	0.000	0.000	0.000	0.000
52	D	52	ILE	0	0.017	0.005	27.694	-0.004	-0.004	0.000	0.000	0.000	0.000
53	D	53	ASN	0	-0.057	-0.034	31.033	-0.017	-0.017	0.000	0.000	0.000	0.000
54	D	54	SER	0	-0.109	-0.040	32.446	-0.009	-0.009	0.000	0.000	0.000	0.000
55	D	55	GLU	-1	-0.947	-0.979	30.962	0.190	0.190	0.000	0.000	0.000	0.000
56	D	56	ASP	-1	-0.944	-0.948	34.703	0.107	0.107	0.000	0.000	0.000	0.000
57	D	57	ASN	0	-0.058	-0.030	37.952	0.001	0.001	0.000	0.000	0.000	0.000
58	D	58	ALA	0	0.066	0.022	38.176	-0.007	-0.007	0.000	0.000	0.000	0.000
59	D	59	GLU	-1	-0.909	-0.943	38.001	0.117	0.117	0.000	0.000	0.000	0.000
60	D	60	SER	0	-0.005	-0.008	37.254	0.008	0.008	0.000	0.000	0.000	0.000
61	D	61	SER	0	-0.016	-0.013	33.569	0.000	0.000	0.000	0.000	0.000	0.000
62	D	62	LYS	1	0.817	0.905	33.954	-0.126	-0.126	0.000	0.000	0.000	0.000
63	D	63	ALA	0	0.011	0.010	29.595	0.011	0.011	0.000	0.000	0.000	0.000
64	D	64	VAL	0	0.022	0.016	28.662	-0.014	-0.014	0.000	0.000	0.000	0.000
65	D	65	LYS	1	0.879	0.938	28.053	-0.124	-0.124	0.000	0.000	0.000	0.000
66	D	66	LEU	0	0.026	0.023	24.427	-0.012	-0.012	0.000	0.000	0.000	0.000
67	D	67	ASN	0	-0.067	-0.039	26.221	0.007	0.007	0.000	0.000	0.000	0.000
68	D	68	GLU	-1	-0.903	-0.964	21.122	0.099	0.099	0.000	0.000	0.000	0.000
69	D	69	ILE	0	-0.005	0.015	19.064	-0.003	-0.003	0.000	0.000	0.000	0.000
70	D	70	TYR	0	0.032	0.026	12.329	0.020	0.020	0.000	0.000	0.000	0.000
71	D	71	ILE	0	0.040	0.013	14.154	-0.007	-0.007	0.000	0.000	0.000	0.000
72	D	72	ARG	1	0.903	0.954	11.018	-0.128	-0.128	0.000	0.000	0.000	0.000
73	D	73	GLY	0	0.124	0.056	9.525	0.026	0.026	0.000	0.000	0.000	0.000
74	D	74	THR	0	-0.040	-0.025	9.133	0.117	0.117	0.000	0.000	0.000	0.000
75	D	75	PHE	0	-0.015	-0.018	11.300	-0.015	-0.015	0.000	0.000	0.000	0.000
76	D	76	ILE	0	0.006	0.007	10.730	-0.063	-0.063	0.000	0.000	0.000	0.000
77	D	77	LYS	1	0.823	0.922	13.029	-0.349	-0.349	0.000	0.000	0.000	0.000
78	D	78	PHE	0	-0.008	-0.013	13.530	0.134	0.134	0.000	0.000	0.000	0.000
79	D	79	ILE	0	0.034	0.006	10.906	-0.054	-0.054	0.000	0.000	0.000	0.000
80	D	80	LYS	1	0.939	0.996	14.709	-0.300	-0.300	0.000	0.000	0.000	0.000
81	D	81	LEU	0	0.021	0.000	12.940	-0.021	-0.021	0.000	0.000	0.000	0.000
82	D	82	GLN	0	-0.005	-0.011	17.155	-0.016	-0.016	0.000	0.000	0.000	0.000
83	D	83	ASP	-1	-0.883	-0.939	19.857	0.218	0.218	0.000	0.000	0.000	0.000
84	D	84	ASN	0	-0.050	-0.010	19.980	-0.003	-0.003	0.000	0.000	0.000	0.000

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