FMO DATABASE

FMODB ID: NNJMQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-554644.317413
FMO2-HF: Nuclear repulsion	520960.248369
FMO2-HF: Total energy	-33684.069044
FMO2-MP2: Total energy	-33781.620341

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.
-10.818	-6.847	14.363	-5.807	-12.526	-0.028

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 : 0.009 / 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	D	3	PRO	0	0.026	0.000	3.133	-3.001	-0.919	0.117	-0.802	-1.397	0.003
4	D	4	LEU	0	0.020	0.021	2.149	-1.919	-1.102	2.788	-0.846	-2.758	0.001
5	D	5	TYR	0	0.003	0.005	2.942	-3.336	-1.053	1.691	-1.140	-2.834	-0.010
6	D	6	LEU	0	0.019	0.019	5.659	0.158	0.158	0.000	0.000	0.000	0.000
7	D	7	LEU	0	0.046	0.017	7.873	-0.043	-0.043	0.000	0.000	0.000	0.000
8	D	8	THR	0	-0.070	-0.039	7.453	-0.010	-0.010	0.000	0.000	0.000	0.000
9	D	9	ASN	0	-0.014	-0.012	10.118	-0.094	-0.094	0.000	0.000	0.000	0.000
10	D	10	ALA	0	-0.031	-0.010	12.323	-0.006	-0.006	0.000	0.000	0.000	0.000
11	D	11	LYS	1	0.889	0.947	12.595	-0.150	-0.150	0.000	0.000	0.000	0.000
12	D	12	GLY	0	-0.024	-0.007	15.401	-0.030	-0.030	0.000	0.000	0.000	0.000
13	D	13	GLN	0	-0.018	-0.005	17.181	0.002	0.002	0.000	0.000	0.000	0.000
14	D	14	GLN	0	-0.054	-0.023	18.314	0.020	0.020	0.000	0.000	0.000	0.000
15	D	15	MET	0	-0.036	-0.020	13.932	0.051	0.051	0.000	0.000	0.000	0.000
16	D	16	GLN	0	0.021	-0.005	18.279	-0.021	-0.021	0.000	0.000	0.000	0.000
17	D	17	ILE	0	-0.020	-0.015	14.562	0.064	0.064	0.000	0.000	0.000	0.000
18	D	18	GLH	0	0.012	0.005	16.979	-0.055	-0.055	0.000	0.000	0.000	0.000
19	D	19	LEU	0	-0.002	-0.008	16.470	0.099	0.099	0.000	0.000	0.000	0.000
20	D	20	LYS	1	0.862	0.909	14.067	-0.678	-0.678	0.000	0.000	0.000	0.000
21	D	21	ASN	0	-0.027	-0.010	18.838	0.009	0.009	0.000	0.000	0.000	0.000
22	D	22	GLY	0	0.020	0.030	21.348	-0.025	-0.025	0.000	0.000	0.000	0.000
23	D	23	GLU	-1	-0.893	-0.946	22.263	0.231	0.231	0.000	0.000	0.000	0.000
24	D	24	ILE	0	-0.043	-0.025	20.977	0.051	0.051	0.000	0.000	0.000	0.000
25	D	25	ILE	0	0.010	-0.003	19.105	-0.029	-0.029	0.000	0.000	0.000	0.000
26	D	26	GLN	0	0.005	0.012	19.503	0.039	0.039	0.000	0.000	0.000	0.000
27	D	27	GLY	0	0.028	0.009	20.265	-0.027	-0.027	0.000	0.000	0.000	0.000
28	D	28	ILE	0	-0.024	-0.002	19.769	0.022	0.022	0.000	0.000	0.000	0.000
29	D	29	LEU	0	0.020	0.025	12.585	-0.009	-0.009	0.000	0.000	0.000	0.000
30	D	30	THR	0	0.038	0.016	16.501	-0.025	-0.025	0.000	0.000	0.000	0.000
31	D	31	ASN	0	-0.005	-0.030	13.536	-0.038	-0.038	0.000	0.000	0.000	0.000
32	D	32	VAL	0	0.049	0.032	7.659	0.060	0.060	0.000	0.000	0.000	0.000
33	D	33	ASP	-1	-0.770	-0.871	8.012	0.417	0.417	0.000	0.000	0.000	0.000
34	D	34	ASN	0	-0.024	-0.037	2.195	-2.045	-5.062	8.582	-2.008	-3.558	-0.008
35	D	35	TRP	0	-0.021	-0.007	3.295	-0.861	0.945	1.185	-1.011	-1.979	-0.014
36	D	36	MET	0	-0.048	-0.034	4.832	0.141	0.141	0.000	0.000	0.000	0.000
37	D	37	ASN	0	-0.074	-0.040	7.088	-0.131	-0.131	0.000	0.000	0.000	0.000
38	D	38	LEU	0	-0.011	-0.012	9.853	0.036	0.036	0.000	0.000	0.000	0.000
39	D	39	THR	0	0.016	0.008	12.942	-0.051	-0.051	0.000	0.000	0.000	0.000
40	D	40	LEU	0	-0.045	-0.014	15.999	0.014	0.014	0.000	0.000	0.000	0.000
41	D	41	SER	0	0.065	0.023	18.563	-0.019	-0.019	0.000	0.000	0.000	0.000
42	D	42	ASN	0	-0.057	-0.027	22.134	0.014	0.014	0.000	0.000	0.000	0.000
43	D	43	VAL	0	0.034	0.019	22.015	0.009	0.009	0.000	0.000	0.000	0.000
44	D	44	THR	0	-0.049	-0.030	24.039	-0.029	-0.029	0.000	0.000	0.000	0.000
45	D	45	GLU	-1	-0.939	-0.978	24.079	0.225	0.225	0.000	0.000	0.000	0.000
46	D	46	TYR	0	0.017	0.017	24.690	-0.013	-0.013	0.000	0.000	0.000	0.000
47	D	47	SER	0	0.101	0.060	25.243	0.021	0.021	0.000	0.000	0.000	0.000
48	D	48	GLU	-1	-0.826	-0.910	23.730	0.319	0.319	0.000	0.000	0.000	0.000
49	D	49	GLU	-1	-0.960	-0.970	26.383	0.159	0.159	0.000	0.000	0.000	0.000
50	D	50	SER	0	-0.065	-0.042	29.069	-0.014	-0.014	0.000	0.000	0.000	0.000
51	D	51	ALA	0	0.001	-0.014	27.571	-0.009	-0.009	0.000	0.000	0.000	0.000
52	D	52	ILE	0	0.037	0.016	28.041	-0.004	-0.004	0.000	0.000	0.000	0.000
53	D	53	ASN	0	-0.012	-0.005	31.039	-0.014	-0.014	0.000	0.000	0.000	0.000
54	D	54	SER	0	-0.161	-0.061	32.403	-0.010	-0.010	0.000	0.000	0.000	0.000
55	D	55	GLU	-1	-0.912	-0.970	31.050	0.184	0.184	0.000	0.000	0.000	0.000
56	D	56	ASP	-1	-0.957	-0.949	34.707	0.104	0.104	0.000	0.000	0.000	0.000
57	D	57	ASN	0	-0.058	-0.031	37.955	0.001	0.001	0.000	0.000	0.000	0.000
58	D	58	ALA	0	0.067	0.020	38.180	-0.007	-0.007	0.000	0.000	0.000	0.000
59	D	59	GLU	-1	-0.921	-0.942	38.006	0.119	0.119	0.000	0.000	0.000	0.000
60	D	60	SER	0	-0.006	-0.012	37.258	0.008	0.008	0.000	0.000	0.000	0.000
61	D	61	SER	0	-0.006	-0.007	33.565	0.000	0.000	0.000	0.000	0.000	0.000
62	D	62	LYS	1	0.815	0.906	33.883	-0.127	-0.127	0.000	0.000	0.000	0.000
63	D	63	ALA	0	0.010	0.008	29.529	0.011	0.011	0.000	0.000	0.000	0.000
64	D	64	VAL	0	0.031	0.017	28.343	-0.014	-0.014	0.000	0.000	0.000	0.000
65	D	65	LYS	1	0.889	0.952	28.051	-0.127	-0.127	0.000	0.000	0.000	0.000
66	D	66	LEU	0	0.025	0.017	24.600	-0.011	-0.011	0.000	0.000	0.000	0.000
67	D	67	ASN	0	-0.063	-0.031	26.214	0.008	0.008	0.000	0.000	0.000	0.000
68	D	68	GLU	-1	-0.905	-0.968	21.208	0.135	0.135	0.000	0.000	0.000	0.000
69	D	69	ILE	0	0.002	0.016	19.039	-0.004	-0.004	0.000	0.000	0.000	0.000
70	D	70	TYR	0	0.021	0.016	12.300	0.024	0.024	0.000	0.000	0.000	0.000
71	D	71	ILE	0	0.039	0.012	14.084	-0.012	-0.012	0.000	0.000	0.000	0.000
72	D	72	ARG	1	0.914	0.962	11.509	-0.163	-0.163	0.000	0.000	0.000	0.000
73	D	73	GLY	0	0.125	0.055	9.534	0.009	0.009	0.000	0.000	0.000	0.000
74	D	74	THR	0	-0.049	-0.024	9.272	0.093	0.093	0.000	0.000	0.000	0.000
75	D	75	PHE	0	-0.019	-0.030	11.496	-0.027	-0.027	0.000	0.000	0.000	0.000
76	D	76	ILE	0	0.010	0.010	10.845	-0.063	-0.063	0.000	0.000	0.000	0.000
77	D	77	LYS	1	0.847	0.945	13.042	-0.363	-0.363	0.000	0.000	0.000	0.000
78	D	78	PHE	0	-0.009	-0.016	13.515	0.121	0.121	0.000	0.000	0.000	0.000
79	D	79	ILE	0	0.035	0.011	11.036	-0.050	-0.050	0.000	0.000	0.000	0.000
80	D	80	LYS	1	0.947	0.996	14.713	-0.301	-0.301	0.000	0.000	0.000	0.000
81	D	81	LEU	0	0.000	-0.013	13.003	-0.016	-0.016	0.000	0.000	0.000	0.000
82	D	82	GLN	0	-0.010	-0.007	17.152	-0.014	-0.014	0.000	0.000	0.000	0.000
83	D	83	ASP	-1	-0.904	-0.949	19.852	0.209	0.209	0.000	0.000	0.000	0.000
84	D	84	ASN	0	-0.024	0.004	18.992	-0.010	-0.010	0.000	0.000	0.000	0.000

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