FMO DATABASE

FMODB ID: 4NMNN

Calculation Name: 3F62-A-Xray312

Preferred Name: Interleukin-18

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3F62

Chain ID: A

ChEMBL ID: CHEMBL1741305

UniProt ID: Q14116

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	108
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-824362.332748
FMO2-HF: Nuclear repulsion	780018.259246
FMO2-HF: Total energy	-44344.073502
FMO2-MP2: Total energy	-44468.343734

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(A:18:GLY )

Summations of interaction energy for fragment #1(A:18:GLY )

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.
1.976	2.806	0.002	-0.308	-0.523	0.001

Interaction energy analysis for fragmet #1(A:18:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.005

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

Sort

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	A	20	MET	0	-0.023	-0.014	3.814	0.670	1.500	0.002	-0.308	-0.523	0.001
4	A	21	VAL	0	-0.028	-0.007	6.109	0.085	0.085	0.000	0.000	0.000	0.000
5	A	22	GLU	-1	-0.914	-0.953	8.207	0.461	0.461	0.000	0.000	0.000	0.000
6	A	23	THR	0	-0.004	-0.003	9.127	0.221	0.221	0.000	0.000	0.000	0.000
7	A	24	LYS	1	0.931	0.963	11.005	-0.407	-0.407	0.000	0.000	0.000	0.000
8	A	25	CYS	0	0.020	0.031	14.164	0.063	0.063	0.000	0.000	0.000	0.000
9	A	26	PRO	0	0.031	0.006	16.434	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	27	ASN	0	-0.065	-0.056	13.202	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	28	LEU	0	0.011	0.003	17.033	0.004	0.004	0.000	0.000	0.000	0.000
12	A	29	ASP	-1	-0.915	-0.942	17.740	0.183	0.183	0.000	0.000	0.000	0.000
13	A	30	ILE	0	-0.061	-0.050	19.819	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	31	VAL	0	0.023	0.030	18.974	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	32	THR	0	-0.008	-0.008	22.303	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	33	SER	0	0.018	0.005	24.824	0.001	0.001	0.000	0.000	0.000	0.000
17	A	34	SER	0	-0.027	-0.020	26.657	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	35	GLY	0	0.036	0.023	30.236	0.001	0.001	0.000	0.000	0.000	0.000
19	A	36	GLU	-1	-0.931	-0.959	27.174	0.073	0.073	0.000	0.000	0.000	0.000
20	A	37	PHE	0	0.010	-0.006	26.486	0.000	0.000	0.000	0.000	0.000	0.000
21	A	38	HIS	0	-0.001	-0.004	21.718	0.012	0.012	0.000	0.000	0.000	0.000
22	A	110	CYS	0	-0.041	0.020	22.186	0.013	0.013	0.000	0.000	0.000	0.000
23	A	40	SER	0	-0.013	-0.013	17.092	0.015	0.015	0.000	0.000	0.000	0.000
24	A	41	GLY	0	0.034	0.014	17.544	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	42	CYS	0	-0.102	-0.022	14.299	0.014	0.014	0.000	0.000	0.000	0.000
26	A	43	VAL	0	0.033	-0.016	16.299	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	44	GLU	-1	-0.924	-0.968	14.469	0.320	0.320	0.000	0.000	0.000	0.000
28	A	45	HIS	0	0.070	0.050	16.741	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	46	MET	0	-0.038	-0.023	20.161	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	47	PRO	0	0.034	0.023	18.614	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	48	GLU	-1	-0.889	-0.943	20.990	0.152	0.152	0.000	0.000	0.000	0.000
32	A	49	PHE	0	-0.035	0.005	23.993	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	50	SER	0	0.012	-0.018	22.484	0.009	0.009	0.000	0.000	0.000	0.000
34	A	51	TYR	0	-0.026	-0.017	24.768	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	52	MET	0	-0.022	-0.006	20.975	0.004	0.004	0.000	0.000	0.000	0.000
36	A	53	TYR	0	-0.010	-0.012	25.783	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	54	TRP	0	-0.003	-0.006	25.964	0.004	0.004	0.000	0.000	0.000	0.000
38	A	55	LEU	0	-0.036	-0.011	30.583	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	56	ALA	0	0.017	-0.004	33.272	0.002	0.002	0.000	0.000	0.000	0.000
40	A	57	LYS	1	0.905	0.962	35.998	-0.049	-0.049	0.000	0.000	0.000	0.000
41	A	58	ASP	-1	-0.799	-0.891	38.741	0.040	0.040	0.000	0.000	0.000	0.000
42	A	59	MET	0	-0.088	-0.038	38.153	0.000	0.000	0.000	0.000	0.000	0.000
43	A	60	LYS	1	0.904	0.954	41.560	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	61	SER	0	-0.038	-0.009	44.465	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	62	ASP	-1	-0.974	-1.013	45.308	0.035	0.035	0.000	0.000	0.000	0.000
46	A	63	GLU	-1	-0.820	-0.867	44.474	0.039	0.039	0.000	0.000	0.000	0.000
47	A	64	ASP	-1	-0.968	-0.989	42.670	0.045	0.045	0.000	0.000	0.000	0.000
48	A	65	THR	0	-0.126	-0.088	36.300	0.000	0.000	0.000	0.000	0.000	0.000
49	A	66	LYS	1	0.924	0.976	38.702	-0.045	-0.045	0.000	0.000	0.000	0.000
50	A	67	PHE	0	0.026	0.005	35.075	0.004	0.004	0.000	0.000	0.000	0.000
51	A	68	ILE	0	0.037	0.009	33.042	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	69	GLU	-1	-0.876	-0.935	36.353	0.061	0.061	0.000	0.000	0.000	0.000
53	A	70	HIS	0	-0.055	-0.029	38.748	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	71	LEU	0	-0.024	-0.005	37.227	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	72	GLY	0	-0.015	-0.006	41.347	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	73	ASP	-1	-0.893	-0.948	41.284	0.038	0.038	0.000	0.000	0.000	0.000
57	A	74	GLY	0	0.009	-0.002	40.152	0.000	0.000	0.000	0.000	0.000	0.000
58	A	75	ILE	0	-0.035	-0.008	34.622	0.002	0.002	0.000	0.000	0.000	0.000
59	A	76	ASN	0	0.032	0.014	33.655	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	77	GLU	-1	-0.813	-0.916	30.128	0.091	0.091	0.000	0.000	0.000	0.000
61	A	78	ASP	-1	-0.841	-0.882	27.829	0.074	0.074	0.000	0.000	0.000	0.000
62	A	79	GLU	-1	-0.897	-0.961	28.270	0.089	0.089	0.000	0.000	0.000	0.000
63	A	80	THR	0	-0.071	-0.033	22.861	0.002	0.002	0.000	0.000	0.000	0.000
64	A	81	VAL	0	0.012	0.014	19.848	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	82	ARG	1	0.870	0.925	19.573	-0.153	-0.153	0.000	0.000	0.000	0.000
66	A	83	THR	0	-0.055	-0.024	14.975	0.001	0.001	0.000	0.000	0.000	0.000
67	A	84	THR	0	-0.008	-0.030	13.644	0.013	0.013	0.000	0.000	0.000	0.000
68	A	85	ASP	-1	-0.937	-0.965	7.541	0.608	0.608	0.000	0.000	0.000	0.000
69	A	86	GLY	0	0.028	0.032	7.995	0.092	0.092	0.000	0.000	0.000	0.000
70	A	87	GLY	0	-0.008	-0.003	8.954	0.045	0.045	0.000	0.000	0.000	0.000
71	A	88	ILE	0	0.025	0.025	10.347	-0.062	-0.062	0.000	0.000	0.000	0.000
72	A	89	THR	0	0.010	-0.002	12.851	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	90	THR	0	-0.060	-0.034	13.296	0.029	0.029	0.000	0.000	0.000	0.000
74	A	91	LEU	0	-0.029	-0.018	15.880	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	92	ARG	1	0.989	0.971	13.455	-0.291	-0.291	0.000	0.000	0.000	0.000
76	A	93	LYS	1	0.869	0.932	20.714	-0.118	-0.118	0.000	0.000	0.000	0.000
77	A	94	VAL	0	0.029	0.031	24.389	0.003	0.003	0.000	0.000	0.000	0.000
78	A	95	LEU	0	0.000	0.012	26.328	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	96	HIS	1	0.827	0.890	29.452	-0.071	-0.071	0.000	0.000	0.000	0.000
80	A	97	VAL	0	-0.004	-0.008	31.921	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	98	THR	0	-0.022	-0.021	34.561	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	99	ASP	-1	-0.875	-0.932	36.989	0.032	0.032	0.000	0.000	0.000	0.000
83	A	100	THR	0	-0.018	-0.034	35.987	0.000	0.000	0.000	0.000	0.000	0.000
84	A	101	ASN	0	-0.035	-0.025	38.616	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	102	LYS	1	0.868	0.960	41.789	-0.040	-0.040	0.000	0.000	0.000	0.000
86	A	103	PHE	0	0.005	-0.010	37.828	0.000	0.000	0.000	0.000	0.000	0.000
87	A	104	ALA	0	0.007	0.012	38.133	0.003	0.003	0.000	0.000	0.000	0.000
88	A	105	HIS	0	-0.044	-0.030	38.942	0.001	0.001	0.000	0.000	0.000	0.000
89	A	106	TYR	0	0.038	0.025	37.199	0.001	0.001	0.000	0.000	0.000	0.000
90	A	107	ARG	1	0.880	0.961	33.616	-0.061	-0.061	0.000	0.000	0.000	0.000
91	A	108	PHE	0	0.043	0.009	31.353	0.000	0.000	0.000	0.000	0.000	0.000
92	A	109	THR	0	-0.052	-0.057	29.760	0.001	0.001	0.000	0.000	0.000	0.000
93	A	111	VAL	0	-0.023	-0.013	26.910	0.005	0.005	0.000	0.000	0.000	0.000
94	A	112	LEU	0	0.020	0.004	20.427	0.003	0.003	0.000	0.000	0.000	0.000
95	A	113	THR	0	-0.044	-0.031	24.803	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	114	THR	0	0.033	0.007	21.945	0.008	0.008	0.000	0.000	0.000	0.000
97	A	115	LEU	0	0.016	-0.002	25.140	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	116	ASP	-1	-0.875	-0.916	22.961	0.153	0.153	0.000	0.000	0.000	0.000
99	A	117	GLY	0	-0.052	-0.021	25.856	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	118	VAL	0	-0.037	-0.015	26.466	0.007	0.007	0.000	0.000	0.000	0.000
101	A	119	SER	0	-0.045	-0.018	23.486	0.006	0.006	0.000	0.000	0.000	0.000
102	A	120	LYS	1	0.988	0.984	25.425	-0.090	-0.090	0.000	0.000	0.000	0.000
103	A	121	LYS	1	0.951	0.984	22.367	-0.135	-0.135	0.000	0.000	0.000	0.000
104	A	122	ASN	0	-0.017	0.007	26.435	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	123	ILE	0	0.003	0.003	26.527	0.003	0.003	0.000	0.000	0.000	0.000
106	A	124	TRP	0	0.056	0.014	29.733	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	125	LEU	0	-0.006	-0.001	31.751	0.002	0.002	0.000	0.000	0.000	0.000
108	A	1	NME	0	0.006	0.023	32.725	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:GLY )