FMO DATABASE

FMODB ID: MNJ7Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-494327.192289
FMO2-HF: Nuclear repulsion	462260.8975
FMO2-HF: Total energy	-32066.294789
FMO2-MP2: Total energy	-32157.999122

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.
-3.93	-0.463	1.057	-1.98	-2.545	-0.01

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 : -0.013 / q_NPA : -0.007

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	-0.025	-0.041	2.643	-4.425	-1.199	1.058	-1.961	-2.323	-0.010
4	C	4	PRO	0	0.025	-0.017	4.026	0.592	0.833	-0.001	-0.019	-0.222	0.000
5	C	5	LEU	0	0.025	0.018	6.460	0.408	0.408	0.000	0.000	0.000	0.000
6	C	6	ASP	-1	-0.778	-0.842	6.483	-4.367	-4.367	0.000	0.000	0.000	0.000
7	C	7	LEU	0	0.006	-0.004	5.127	0.571	0.571	0.000	0.000	0.000	0.000
8	C	8	LEU	0	-0.011	0.006	8.666	0.418	0.418	0.000	0.000	0.000	0.000
9	C	9	LYS	1	0.781	0.858	7.625	3.323	3.323	0.000	0.000	0.000	0.000
10	C	10	LEU	0	-0.049	-0.028	10.203	0.187	0.187	0.000	0.000	0.000	0.000
11	C	11	ASN	0	-0.072	-0.028	12.939	0.254	0.254	0.000	0.000	0.000	0.000
12	C	12	LEU	0	-0.040	-0.017	15.911	0.087	0.087	0.000	0.000	0.000	0.000
13	C	13	ASP	-1	-0.921	-0.955	18.148	-0.459	-0.459	0.000	0.000	0.000	0.000
14	C	14	GLU	-1	-0.841	-0.896	19.516	-0.413	-0.413	0.000	0.000	0.000	0.000
15	C	15	ARG	1	0.743	0.854	21.341	0.342	0.342	0.000	0.000	0.000	0.000
16	C	16	VAL	0	0.011	-0.005	17.918	-0.024	-0.024	0.000	0.000	0.000	0.000
17	C	17	TYR	0	-0.011	-0.013	19.997	0.057	0.057	0.000	0.000	0.000	0.000
18	C	18	ILE	0	0.006	-0.005	19.399	-0.058	-0.058	0.000	0.000	0.000	0.000
19	C	19	LYS	1	0.977	1.004	20.782	0.339	0.339	0.000	0.000	0.000	0.000
20	C	20	LEU	0	0.007	0.009	21.811	-0.029	-0.029	0.000	0.000	0.000	0.000
21	C	21	ARG	1	0.875	0.922	21.202	0.317	0.317	0.000	0.000	0.000	0.000
22	C	22	GLY	0	-0.019	-0.005	26.264	0.000	0.000	0.000	0.000	0.000	0.000
23	C	23	ALA	0	-0.004	-0.001	28.788	0.003	0.003	0.000	0.000	0.000	0.000
24	C	24	ARG	1	0.895	0.933	27.941	0.219	0.219	0.000	0.000	0.000	0.000
25	C	25	THR	0	0.001	-0.001	24.705	-0.013	-0.013	0.000	0.000	0.000	0.000
26	C	26	LEU	0	-0.019	-0.007	24.697	0.017	0.017	0.000	0.000	0.000	0.000
27	C	27	VAL	0	0.008	0.005	24.188	-0.028	-0.028	0.000	0.000	0.000	0.000
28	C	28	GLY	0	0.027	0.001	24.151	0.033	0.033	0.000	0.000	0.000	0.000
29	C	29	THR	0	-0.019	0.013	23.370	-0.022	-0.022	0.000	0.000	0.000	0.000
30	C	30	LEU	0	-0.005	0.008	16.474	0.023	0.023	0.000	0.000	0.000	0.000
31	C	31	GLN	0	0.021	0.022	20.557	-0.018	-0.018	0.000	0.000	0.000	0.000
32	C	32	ALA	0	-0.004	-0.008	19.726	-0.022	-0.022	0.000	0.000	0.000	0.000
33	C	33	PHE	0	0.004	-0.005	12.889	0.042	0.042	0.000	0.000	0.000	0.000
34	C	34	ASP	-1	-0.747	-0.856	16.842	-0.657	-0.657	0.000	0.000	0.000	0.000
35	C	35	SER	0	0.004	-0.016	13.907	-0.061	-0.061	0.000	0.000	0.000	0.000
36	C	36	HIS	0	-0.096	-0.036	14.806	0.004	0.004	0.000	0.000	0.000	0.000
37	C	37	CYS	0	-0.026	-0.008	16.068	0.054	0.054	0.000	0.000	0.000	0.000
38	C	38	ASN	0	-0.041	-0.027	17.202	0.094	0.094	0.000	0.000	0.000	0.000
39	C	39	ILE	0	0.010	-0.004	17.350	-0.068	-0.068	0.000	0.000	0.000	0.000
40	C	40	VAL	0	-0.031	-0.012	20.990	0.061	0.061	0.000	0.000	0.000	0.000
41	C	41	LEU	0	-0.019	0.004	21.533	-0.037	-0.037	0.000	0.000	0.000	0.000
42	C	42	SER	0	0.047	-0.008	24.803	0.038	0.038	0.000	0.000	0.000	0.000
43	C	43	ASP	-1	-0.816	-0.893	27.395	-0.274	-0.274	0.000	0.000	0.000	0.000
44	C	44	ALA	0	-0.029	0.002	27.711	-0.001	-0.001	0.000	0.000	0.000	0.000
45	C	45	VAL	0	0.011	-0.006	28.707	0.024	0.024	0.000	0.000	0.000	0.000
46	C	46	GLU	-1	-0.766	-0.848	28.751	-0.250	-0.250	0.000	0.000	0.000	0.000
47	C	47	THR	0	0.014	-0.013	29.624	0.010	0.010	0.000	0.000	0.000	0.000
48	C	48	ILE	0	-0.086	-0.052	30.396	-0.012	-0.012	0.000	0.000	0.000	0.000
49	C	49	TYR	0	-0.027	-0.033	30.674	0.004	0.004	0.000	0.000	0.000	0.000
50	C	50	GLN	0	-0.093	-0.054	33.846	0.005	0.005	0.000	0.000	0.000	0.000
51	C	51	LEU	0	0.004	0.006	36.264	0.001	0.001	0.000	0.000	0.000	0.000
52	C	52	ASN	0	-0.027	-0.022	39.356	0.007	0.007	0.000	0.000	0.000	0.000
53	C	53	ASN	0	-0.067	-0.043	42.795	0.003	0.003	0.000	0.000	0.000	0.000
54	C	54	GLU	-1	-0.944	-0.965	41.359	-0.060	-0.060	0.000	0.000	0.000	0.000
55	C	55	GLU	-1	-0.893	-0.929	40.116	-0.089	-0.089	0.000	0.000	0.000	0.000
56	C	56	LEU	0	-0.062	-0.033	33.144	-0.006	-0.006	0.000	0.000	0.000	0.000
57	C	57	SER	0	-0.017	0.000	37.080	0.004	0.004	0.000	0.000	0.000	0.000
58	C	58	GLU	-1	-0.827	-0.900	34.433	-0.148	-0.148	0.000	0.000	0.000	0.000
59	C	59	SER	0	-0.045	-0.015	35.499	0.008	0.008	0.000	0.000	0.000	0.000
60	C	60	GLU	-1	-0.845	-0.912	32.292	-0.216	-0.216	0.000	0.000	0.000	0.000
61	C	61	ARG	1	0.793	0.881	33.115	0.215	0.215	0.000	0.000	0.000	0.000
62	C	62	ARG	1	0.859	0.907	32.762	0.223	0.223	0.000	0.000	0.000	0.000
63	C	63	CYS	0	-0.049	-0.012	31.039	0.010	0.010	0.000	0.000	0.000	0.000
64	C	64	GLU	-1	-0.897	-0.942	31.957	-0.232	-0.232	0.000	0.000	0.000	0.000
65	C	65	MET	0	-0.012	-0.010	28.334	-0.030	-0.030	0.000	0.000	0.000	0.000
66	C	66	VAL	0	-0.028	-0.009	26.876	0.021	0.021	0.000	0.000	0.000	0.000
67	C	67	PHE	0	0.005	0.011	24.151	-0.028	-0.028	0.000	0.000	0.000	0.000
68	C	68	ILE	0	-0.005	-0.006	22.994	0.031	0.031	0.000	0.000	0.000	0.000
69	C	69	ARG	1	0.892	0.923	23.139	0.270	0.270	0.000	0.000	0.000	0.000
70	C	70	GLY	0	0.072	0.044	20.282	0.014	0.014	0.000	0.000	0.000	0.000
71	C	71	ASP	-1	-0.839	-0.891	20.557	-0.317	-0.317	0.000	0.000	0.000	0.000
72	C	72	THR	0	-0.048	-0.041	22.514	0.028	0.028	0.000	0.000	0.000	0.000
73	C	73	VAL	0	0.010	0.009	18.320	0.025	0.025	0.000	0.000	0.000	0.000
74	C	74	THR	0	-0.111	-0.076	19.488	0.023	0.023	0.000	0.000	0.000	0.000
75	C	75	LEU	0	-0.034	-0.017	16.499	-0.003	-0.003	0.000	0.000	0.000	0.000
76	C	76	ILE	0	0.043	0.013	14.604	0.037	0.037	0.000	0.000	0.000	0.000
77	C	77	SER	0	-0.024	-0.016	15.423	-0.029	-0.029	0.000	0.000	0.000	0.000
78	C	78	THR	0	0.096	0.065	17.001	-0.016	-0.016	0.000	0.000	0.000	0.000
79	C	79	PRO	0	-0.044	-0.011	19.297	0.036	0.036	0.000	0.000	0.000	0.000

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