FMO DATABASE

FMODB ID: LN929

Calculation Name: 4C92-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4C92

Chain ID: C

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	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	79
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-494538.947475
FMO2-HF: Nuclear repulsion	462473.28605
FMO2-HF: Total energy	-32065.661424
FMO2-MP2: Total energy	-32157.326865

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(C:1:MET)

Summations of interaction energy for fragment #1(C: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.
-7.229	-2.797	2.125	-2.797	-3.76	-0.023

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.016

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	C	3	THR	0	-0.040	-0.028	2.507	-5.090	-0.847	2.124	-2.783	-3.584	-0.023
4	C	4	PRO	0	0.035	-0.008	3.944	0.017	0.206	0.001	-0.014	-0.176	0.000
5	C	5	LEU	0	0.011	0.002	7.140	0.144	0.144	0.000	0.000	0.000	0.000
6	C	6	ASP	-1	-0.846	-0.912	5.774	-4.901	-4.901	0.000	0.000	0.000	0.000
7	C	7	LEU	0	0.030	0.004	5.001	0.501	0.501	0.000	0.000	0.000	0.000
8	C	8	LEU	0	-0.026	0.005	8.562	0.360	0.360	0.000	0.000	0.000	0.000
9	C	9	LYS	1	0.941	0.963	10.311	2.324	2.324	0.000	0.000	0.000	0.000
10	C	10	LEU	0	-0.030	-0.014	10.199	0.129	0.129	0.000	0.000	0.000	0.000
11	C	11	ASN	0	-0.032	-0.013	13.562	0.197	0.197	0.000	0.000	0.000	0.000
12	C	12	LEU	0	-0.065	-0.028	16.113	0.095	0.095	0.000	0.000	0.000	0.000
13	C	13	ASP	-1	-0.963	-0.985	18.369	-0.465	-0.465	0.000	0.000	0.000	0.000
14	C	14	GLU	-1	-0.842	-0.898	19.077	-0.436	-0.436	0.000	0.000	0.000	0.000
15	C	15	ARG	1	0.767	0.864	21.184	0.329	0.329	0.000	0.000	0.000	0.000
16	C	16	VAL	0	0.009	-0.016	18.113	-0.025	-0.025	0.000	0.000	0.000	0.000
17	C	17	TYR	0	-0.009	-0.012	19.960	0.054	0.054	0.000	0.000	0.000	0.000
18	C	18	ILE	0	0.022	0.008	19.865	-0.032	-0.032	0.000	0.000	0.000	0.000
19	C	19	LYS	1	0.971	0.987	21.024	0.198	0.198	0.000	0.000	0.000	0.000
20	C	20	LEU	0	0.017	0.026	22.298	-0.008	-0.008	0.000	0.000	0.000	0.000
21	C	21	ARG	1	0.895	0.935	23.209	0.117	0.117	0.000	0.000	0.000	0.000
22	C	22	GLY	0	-0.024	-0.008	26.675	-0.005	-0.005	0.000	0.000	0.000	0.000
23	C	23	ALA	0	-0.004	0.003	28.976	-0.002	-0.002	0.000	0.000	0.000	0.000
24	C	24	ARG	1	0.896	0.951	28.326	0.140	0.140	0.000	0.000	0.000	0.000
25	C	25	THR	0	-0.016	-0.007	25.701	-0.005	-0.005	0.000	0.000	0.000	0.000
26	C	26	LEU	0	-0.004	-0.008	25.318	0.009	0.009	0.000	0.000	0.000	0.000
27	C	27	VAL	0	0.016	0.009	24.700	-0.019	-0.019	0.000	0.000	0.000	0.000
28	C	28	GLY	0	0.016	0.004	24.309	0.027	0.027	0.000	0.000	0.000	0.000
29	C	29	THR	0	0.000	0.040	23.555	-0.023	-0.023	0.000	0.000	0.000	0.000
30	C	30	LEU	0	-0.010	0.011	17.026	0.023	0.023	0.000	0.000	0.000	0.000
31	C	31	GLN	0	0.043	0.025	21.260	-0.013	-0.013	0.000	0.000	0.000	0.000
32	C	32	ALA	0	0.006	-0.007	19.788	-0.023	-0.023	0.000	0.000	0.000	0.000
33	C	33	PHE	0	0.023	-0.003	13.048	0.034	0.034	0.000	0.000	0.000	0.000
34	C	34	ASP	-1	-0.774	-0.856	16.713	-0.470	-0.470	0.000	0.000	0.000	0.000
35	C	35	SER	0	-0.004	-0.018	13.900	-0.028	-0.028	0.000	0.000	0.000	0.000
36	C	36	HIS	0	-0.073	-0.028	15.001	0.061	0.061	0.000	0.000	0.000	0.000
37	C	37	CYS	0	-0.021	-0.006	17.190	0.036	0.036	0.000	0.000	0.000	0.000
38	C	38	ASN	0	-0.041	-0.027	18.118	0.068	0.068	0.000	0.000	0.000	0.000
39	C	39	ILE	0	0.008	-0.002	18.510	-0.058	-0.058	0.000	0.000	0.000	0.000
40	C	40	VAL	0	-0.023	-0.001	21.795	0.048	0.048	0.000	0.000	0.000	0.000
41	C	41	LEU	0	-0.008	0.003	22.512	-0.036	-0.036	0.000	0.000	0.000	0.000
42	C	42	SER	0	0.031	-0.005	25.416	0.032	0.032	0.000	0.000	0.000	0.000
43	C	43	ASP	-1	-0.844	-0.941	27.683	-0.256	-0.256	0.000	0.000	0.000	0.000
44	C	44	ALA	0	-0.012	-0.015	28.204	-0.005	-0.005	0.000	0.000	0.000	0.000
45	C	45	VAL	0	0.006	-0.014	28.934	0.018	0.018	0.000	0.000	0.000	0.000
46	C	46	GLU	-1	-0.761	-0.869	29.443	-0.170	-0.170	0.000	0.000	0.000	0.000
47	C	47	THR	0	0.035	0.011	30.254	0.004	0.004	0.000	0.000	0.000	0.000
48	C	48	ILE	0	-0.103	-0.060	31.099	-0.002	-0.002	0.000	0.000	0.000	0.000
49	C	49	TYR	0	-0.021	-0.037	30.860	0.000	0.000	0.000	0.000	0.000	0.000
50	C	50	GLN	0	-0.107	-0.064	34.005	0.009	0.009	0.000	0.000	0.000	0.000
51	C	51	LEU	0	0.016	0.028	37.355	0.001	0.001	0.000	0.000	0.000	0.000
52	C	52	ASN	0	-0.052	-0.022	39.651	0.004	0.004	0.000	0.000	0.000	0.000
53	C	53	ASN	0	-0.054	-0.039	43.068	0.001	0.001	0.000	0.000	0.000	0.000
54	C	54	GLU	-1	-0.968	-1.004	41.296	-0.029	-0.029	0.000	0.000	0.000	0.000
55	C	55	GLU	-1	-0.851	-0.899	40.210	-0.056	-0.056	0.000	0.000	0.000	0.000
56	C	56	LEU	0	-0.081	-0.044	33.134	-0.003	-0.003	0.000	0.000	0.000	0.000
57	C	57	SER	0	0.009	0.002	37.521	0.000	0.000	0.000	0.000	0.000	0.000
58	C	58	GLU	-1	-0.820	-0.886	34.708	-0.105	-0.105	0.000	0.000	0.000	0.000
59	C	59	SER	0	-0.052	-0.021	35.869	0.005	0.005	0.000	0.000	0.000	0.000
60	C	60	GLU	-1	-0.865	-0.928	33.362	-0.164	-0.164	0.000	0.000	0.000	0.000
61	C	61	ARG	1	0.776	0.879	34.215	0.154	0.154	0.000	0.000	0.000	0.000
62	C	62	ARG	1	0.857	0.951	32.104	0.201	0.201	0.000	0.000	0.000	0.000
63	C	63	CYS	0	-0.083	-0.038	32.219	0.006	0.006	0.000	0.000	0.000	0.000
64	C	64	GLU	-1	-0.881	-0.941	32.286	-0.208	-0.208	0.000	0.000	0.000	0.000
65	C	65	MET	0	0.021	0.027	28.991	-0.027	-0.027	0.000	0.000	0.000	0.000
66	C	66	VAL	0	-0.028	-0.008	27.694	0.018	0.018	0.000	0.000	0.000	0.000
67	C	67	PHE	0	0.005	0.009	24.792	-0.023	-0.023	0.000	0.000	0.000	0.000
68	C	68	ILE	0	0.010	0.001	24.288	0.026	0.026	0.000	0.000	0.000	0.000
69	C	69	ARG	1	0.904	0.938	24.158	0.156	0.156	0.000	0.000	0.000	0.000
70	C	70	GLY	0	0.089	0.024	21.317	0.009	0.009	0.000	0.000	0.000	0.000
71	C	71	ASP	-1	-0.923	-0.937	21.720	-0.156	-0.156	0.000	0.000	0.000	0.000
72	C	72	THR	0	-0.029	-0.018	23.538	0.024	0.024	0.000	0.000	0.000	0.000
73	C	73	VAL	0	-0.013	-0.012	18.984	0.012	0.012	0.000	0.000	0.000	0.000
74	C	74	THR	0	-0.095	-0.069	19.863	0.019	0.019	0.000	0.000	0.000	0.000
75	C	75	LEU	0	-0.054	-0.026	16.751	0.012	0.012	0.000	0.000	0.000	0.000
76	C	76	ILE	0	0.058	0.023	15.459	0.013	0.013	0.000	0.000	0.000	0.000
77	C	77	SER	0	-0.015	-0.009	15.456	-0.055	-0.055	0.000	0.000	0.000	0.000
78	C	78	THR	0	0.035	0.024	17.051	-0.001	-0.001	0.000	0.000	0.000	0.000
79	C	79	PRO	0	-0.021	0.016	19.247	0.035	0.035	0.000	0.000	0.000	0.000

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