FMO DATABASE

FMODB ID: 3J85L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-555665.206166
FMO2-HF: Nuclear repulsion	521980.608206
FMO2-HF: Total energy	-33684.597959
FMO2-MP2: Total energy	-33782.166556

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.
-13.644	-5.782	8.616	-4.824	-11.653	-0.033

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 : 0.016 / q_NPA : 0.003

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	0.048	0.012	3.093	-2.590	-0.649	0.084	-0.712	-1.314	0.001
4	D	4	LEU	0	0.029	0.027	2.388	-1.532	-0.637	2.330	-0.610	-2.615	0.001
5	D	5	TYR	0	0.011	0.006	2.903	-3.217	-0.949	2.149	-1.268	-3.148	-0.011
6	D	6	LEU	0	0.023	0.019	5.698	0.154	0.154	0.000	0.000	0.000	0.000
7	D	7	LEU	0	0.038	0.007	7.900	-0.052	-0.052	0.000	0.000	0.000	0.000
8	D	8	THR	0	-0.045	-0.037	7.414	-0.049	-0.049	0.000	0.000	0.000	0.000
9	D	9	ASN	0	-0.089	-0.056	9.467	-0.057	-0.057	0.000	0.000	0.000	0.000
10	D	10	ALA	0	0.004	0.011	12.139	-0.007	-0.007	0.000	0.000	0.000	0.000
11	D	11	LYS	1	0.857	0.929	12.385	-0.139	-0.139	0.000	0.000	0.000	0.000
12	D	12	GLY	0	-0.018	-0.002	15.261	-0.030	-0.030	0.000	0.000	0.000	0.000
13	D	13	GLN	0	-0.007	0.003	17.104	-0.013	-0.013	0.000	0.000	0.000	0.000
14	D	14	GLN	0	-0.026	-0.010	18.629	0.013	0.013	0.000	0.000	0.000	0.000
15	D	15	MET	0	-0.054	-0.027	13.538	0.049	0.049	0.000	0.000	0.000	0.000
16	D	16	GLN	0	-0.002	-0.004	18.404	-0.018	-0.018	0.000	0.000	0.000	0.000
17	D	17	ILE	0	0.005	-0.006	14.519	0.066	0.066	0.000	0.000	0.000	0.000
18	D	18	GLH	0	-0.011	-0.025	16.976	-0.050	-0.050	0.000	0.000	0.000	0.000
19	D	19	LEU	0	0.024	0.011	16.673	0.086	0.086	0.000	0.000	0.000	0.000
20	D	20	LYS	1	0.832	0.892	14.117	-0.615	-0.615	0.000	0.000	0.000	0.000
21	D	21	ASN	0	-0.050	-0.046	18.875	0.017	0.017	0.000	0.000	0.000	0.000
22	D	22	GLY	0	0.032	0.028	21.755	-0.015	-0.015	0.000	0.000	0.000	0.000
23	D	23	GLU	-1	-0.830	-0.904	22.866	0.197	0.197	0.000	0.000	0.000	0.000
24	D	24	ILE	0	-0.040	-0.014	20.955	0.047	0.047	0.000	0.000	0.000	0.000
25	D	25	ILE	0	0.012	0.012	19.358	-0.029	-0.029	0.000	0.000	0.000	0.000
26	D	26	GLN	0	-0.006	0.002	19.894	0.036	0.036	0.000	0.000	0.000	0.000
27	D	27	GLY	0	0.026	0.000	20.492	-0.029	-0.029	0.000	0.000	0.000	0.000
28	D	28	ILE	0	-0.012	0.005	19.901	0.026	0.026	0.000	0.000	0.000	0.000
29	D	29	LEU	0	0.023	0.014	12.771	-0.008	-0.008	0.000	0.000	0.000	0.000
30	D	30	THR	0	0.056	0.026	16.846	-0.012	-0.012	0.000	0.000	0.000	0.000
31	D	31	ASN	0	-0.018	-0.013	12.564	-0.037	-0.037	0.000	0.000	0.000	0.000
32	D	32	VAL	0	0.039	0.027	7.763	0.063	0.063	0.000	0.000	0.000	0.000
33	D	33	ASP	-1	-0.780	-0.871	7.634	0.034	0.034	0.000	0.000	0.000	0.000
34	D	34	ASN	0	-0.025	-0.032	2.274	-2.023	-1.766	3.098	-0.962	-2.392	-0.006
35	D	35	TRP	0	-0.022	-0.013	2.629	-4.542	-2.130	0.956	-1.265	-2.103	-0.018
36	D	36	MET	0	-0.029	-0.015	4.992	0.185	0.274	-0.001	-0.007	-0.081	0.000
37	D	37	ASN	0	-0.041	-0.020	7.287	-0.079	-0.079	0.000	0.000	0.000	0.000
38	D	38	LEU	0	-0.014	0.000	9.659	0.062	0.062	0.000	0.000	0.000	0.000
39	D	39	THR	0	-0.007	-0.016	12.950	-0.056	-0.056	0.000	0.000	0.000	0.000
40	D	40	LEU	0	-0.014	0.001	15.742	0.024	0.024	0.000	0.000	0.000	0.000
41	D	41	SER	0	0.066	0.020	18.904	-0.017	-0.017	0.000	0.000	0.000	0.000
42	D	42	ASN	0	-0.043	-0.025	22.557	0.017	0.017	0.000	0.000	0.000	0.000
43	D	43	VAL	0	0.035	0.032	22.413	0.001	0.001	0.000	0.000	0.000	0.000
44	D	44	THR	0	-0.011	-0.004	24.317	-0.028	-0.028	0.000	0.000	0.000	0.000
45	D	45	GLU	-1	-0.937	-0.964	23.968	0.198	0.198	0.000	0.000	0.000	0.000
46	D	46	TYR	0	0.065	0.025	24.869	-0.011	-0.011	0.000	0.000	0.000	0.000
47	D	47	SER	0	0.090	0.060	25.407	0.021	0.021	0.000	0.000	0.000	0.000
48	D	48	GLU	-1	-0.850	-0.894	23.500	0.297	0.297	0.000	0.000	0.000	0.000
49	D	49	GLU	-1	-0.942	-0.964	26.330	0.142	0.142	0.000	0.000	0.000	0.000
50	D	50	SER	0	-0.043	-0.031	29.246	-0.010	-0.010	0.000	0.000	0.000	0.000
51	D	51	ALA	0	0.009	0.008	27.713	-0.007	-0.007	0.000	0.000	0.000	0.000
52	D	52	ILE	0	0.044	0.035	27.701	-0.007	-0.007	0.000	0.000	0.000	0.000
53	D	53	ASN	0	-0.113	-0.070	31.155	-0.015	-0.015	0.000	0.000	0.000	0.000
54	D	54	SER	0	-0.087	-0.047	32.144	-0.009	-0.009	0.000	0.000	0.000	0.000
55	D	55	GLU	-1	-0.948	-0.976	30.778	0.177	0.177	0.000	0.000	0.000	0.000
56	D	56	ASP	-1	-0.904	-0.949	34.484	0.097	0.097	0.000	0.000	0.000	0.000
57	D	57	ASN	0	-0.044	-0.005	38.011	0.004	0.004	0.000	0.000	0.000	0.000
58	D	58	ALA	0	0.003	-0.002	38.802	-0.008	-0.008	0.000	0.000	0.000	0.000
59	D	59	GLU	-1	-0.897	-0.959	38.222	0.103	0.103	0.000	0.000	0.000	0.000
60	D	60	SER	0	0.024	0.004	37.285	0.006	0.006	0.000	0.000	0.000	0.000
61	D	61	SER	0	-0.027	-0.014	33.650	-0.002	-0.002	0.000	0.000	0.000	0.000
62	D	62	LYS	1	0.809	0.900	34.025	-0.110	-0.110	0.000	0.000	0.000	0.000
63	D	63	ALA	0	-0.001	0.015	29.659	0.010	0.010	0.000	0.000	0.000	0.000
64	D	64	VAL	0	0.001	0.009	28.703	-0.013	-0.013	0.000	0.000	0.000	0.000
65	D	65	LYS	1	0.818	0.887	28.035	-0.122	-0.122	0.000	0.000	0.000	0.000
66	D	66	LEU	0	0.014	0.015	24.586	-0.010	-0.010	0.000	0.000	0.000	0.000
67	D	67	ASN	0	-0.053	-0.023	26.835	0.008	0.008	0.000	0.000	0.000	0.000
68	D	68	GLU	-1	-0.889	-0.968	20.634	0.112	0.112	0.000	0.000	0.000	0.000
69	D	69	ILE	0	-0.015	0.009	19.514	-0.009	-0.009	0.000	0.000	0.000	0.000
70	D	70	TYR	0	0.040	0.028	12.083	0.013	0.013	0.000	0.000	0.000	0.000
71	D	71	ILE	0	0.024	0.008	14.326	-0.010	-0.010	0.000	0.000	0.000	0.000
72	D	72	ARG	1	0.889	0.933	11.296	-0.054	-0.054	0.000	0.000	0.000	0.000
73	D	73	GLY	0	0.113	0.044	9.625	0.026	0.026	0.000	0.000	0.000	0.000
74	D	74	THR	0	-0.030	-0.025	9.269	0.103	0.103	0.000	0.000	0.000	0.000
75	D	75	PHE	0	-0.022	-0.013	11.411	0.003	0.003	0.000	0.000	0.000	0.000
76	D	76	ILE	0	0.034	0.030	10.879	-0.046	-0.046	0.000	0.000	0.000	0.000
77	D	77	LYS	1	0.789	0.901	13.587	-0.305	-0.305	0.000	0.000	0.000	0.000
78	D	78	PHE	0	0.006	-0.008	13.667	0.110	0.110	0.000	0.000	0.000	0.000
79	D	79	ILE	0	0.002	-0.007	10.930	-0.054	-0.054	0.000	0.000	0.000	0.000
80	D	80	LYS	1	0.897	0.967	14.729	-0.275	-0.275	0.000	0.000	0.000	0.000
81	D	81	LEU	0	0.039	0.012	13.094	-0.031	-0.031	0.000	0.000	0.000	0.000
82	D	82	GLN	0	0.024	0.008	17.173	-0.018	-0.018	0.000	0.000	0.000	0.000
83	D	83	ASP	-1	-0.890	-0.944	19.627	0.226	0.226	0.000	0.000	0.000	0.000
84	D	84	ASN	0	-0.047	-0.008	20.163	-0.007	-0.007	0.000	0.000	0.000	0.000

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