FMO DATABASE

FMODB ID: 6NGGZ

Calculation Name: 3MOP-A-Xray372

Preferred Name: Interleukin-1 receptor-associated kinase-like 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3MOP

Chain ID: A

ChEMBL ID: CHEMBL4105759

UniProt ID: O43187

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-807618.061176
FMO2-HF: Nuclear repulsion	765840.541086
FMO2-HF: Total energy	-41777.520089
FMO2-MP2: Total energy	-41898.954555

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:19:MET)

Summations of interaction energy for fragment #1(A:19: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.
-8.489	-2.203	2.997	-2.711	-6.575	0.013

Interaction energy analysis for fragmet #1(A:19:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.024

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	21	PRO	0	0.064	0.019	3.819	0.268	1.956	-0.023	-0.904	-0.761	0.003
4	A	22	LEU	0	0.065	0.014	6.757	0.118	0.118	0.000	0.000	0.000	0.000
5	A	23	ALA	0	-0.032	-0.001	8.255	-0.037	-0.037	0.000	0.000	0.000	0.000
6	A	24	ALA	0	-0.058	-0.014	6.687	0.008	0.008	0.000	0.000	0.000	0.000
7	A	25	LEU	0	-0.039	-0.013	6.438	0.008	0.008	0.000	0.000	0.000	0.000
8	A	26	ASN	0	-0.019	-0.048	9.681	0.007	0.007	0.000	0.000	0.000	0.000
9	A	27	MET	0	0.004	0.001	13.204	0.004	0.004	0.000	0.000	0.000	0.000
10	A	28	ARG	1	0.929	0.951	14.468	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	29	VAL	0	0.057	0.021	10.401	0.006	0.006	0.000	0.000	0.000	0.000
12	A	30	ARG	1	0.898	0.962	13.533	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	31	ARG	1	0.968	0.995	14.395	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	32	ARG	1	0.761	0.841	15.489	-0.064	-0.064	0.000	0.000	0.000	0.000
15	A	33	LEU	0	0.069	0.018	10.419	0.003	0.003	0.000	0.000	0.000	0.000
16	A	34	SER	0	-0.010	-0.030	14.828	0.011	0.011	0.000	0.000	0.000	0.000
17	A	35	LEU	0	-0.149	-0.074	18.024	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	36	PHE	0	-0.025	-0.002	16.858	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	37	LEU	0	0.037	0.020	13.536	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	38	ASN	0	0.028	0.013	18.215	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	39	VAL	0	-0.027	0.016	21.530	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	40	ARG	1	0.800	0.876	23.497	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	41	THR	0	-0.001	-0.013	23.863	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	42	GLN	0	-0.008	-0.002	25.532	0.001	0.001	0.000	0.000	0.000	0.000
25	A	43	VAL	0	-0.036	-0.010	27.561	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	44	ALA	0	0.000	0.002	23.229	0.002	0.002	0.000	0.000	0.000	0.000
27	A	45	ALA	0	0.072	0.040	19.119	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	46	ASP	-1	-0.783	-0.853	19.506	0.060	0.060	0.000	0.000	0.000	0.000
29	A	47	TRP	0	0.073	0.011	17.797	0.006	0.006	0.000	0.000	0.000	0.000
30	A	48	THR	0	-0.079	-0.050	18.544	0.005	0.005	0.000	0.000	0.000	0.000
31	A	49	ALA	0	0.045	0.021	19.880	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	50	LEU	0	-0.003	0.000	12.451	0.006	0.006	0.000	0.000	0.000	0.000
33	A	51	ALA	0	0.030	-0.006	16.284	0.008	0.008	0.000	0.000	0.000	0.000
34	A	52	GLU	-1	-0.962	-0.980	17.620	0.027	0.027	0.000	0.000	0.000	0.000
35	A	53	GLU	-1	-0.835	-0.895	14.648	0.087	0.087	0.000	0.000	0.000	0.000
36	A	54	MET	0	-0.119	-0.050	12.146	0.030	0.030	0.000	0.000	0.000	0.000
37	A	55	ASP	-1	-0.868	-0.927	13.531	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	56	PHE	0	-0.052	-0.019	14.973	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	57	GLU	-1	-0.904	-0.956	19.040	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	58	TYR	0	0.060	0.011	22.648	0.005	0.005	0.000	0.000	0.000	0.000
41	A	59	LEU	0	-0.014	-0.021	25.485	0.004	0.004	0.000	0.000	0.000	0.000
42	A	60	GLU	-1	-0.796	-0.885	19.622	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	61	ILE	0	0.038	0.017	21.169	0.003	0.003	0.000	0.000	0.000	0.000
44	A	62	ARG	1	0.839	0.919	23.793	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	63	GLN	0	-0.021	-0.001	24.590	0.001	0.001	0.000	0.000	0.000	0.000
46	A	64	LEU	0	0.084	0.047	19.871	0.002	0.002	0.000	0.000	0.000	0.000
47	A	65	GLU	-1	-0.958	-0.972	24.260	0.024	0.024	0.000	0.000	0.000	0.000
48	A	66	THR	0	-0.115	-0.048	26.435	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	67	GLN	0	-0.010	-0.026	25.149	0.003	0.003	0.000	0.000	0.000	0.000
50	A	68	ALA	0	0.033	0.028	24.896	0.004	0.004	0.000	0.000	0.000	0.000
51	A	69	ASP	-1	-0.830	-0.897	20.381	0.032	0.032	0.000	0.000	0.000	0.000
52	A	70	PRO	0	0.043	0.023	20.955	0.001	0.001	0.000	0.000	0.000	0.000
53	A	71	THR	0	0.017	0.001	15.493	0.006	0.006	0.000	0.000	0.000	0.000
54	A	72	GLY	0	0.014	0.002	16.537	0.012	0.012	0.000	0.000	0.000	0.000
55	A	73	ARG	1	0.800	0.884	17.040	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	74	LEU	0	-0.011	0.021	15.863	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	75	LEU	0	-0.006	-0.015	11.310	0.010	0.010	0.000	0.000	0.000	0.000
58	A	76	ASP	-1	-0.845	-0.899	13.534	0.015	0.015	0.000	0.000	0.000	0.000
59	A	77	ALA	0	-0.051	-0.019	15.655	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	78	TRP	0	0.061	0.016	8.678	0.024	0.024	0.000	0.000	0.000	0.000
61	A	79	GLN	0	-0.017	-0.022	10.854	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	80	GLY	0	-0.025	0.007	10.361	-0.048	-0.048	0.000	0.000	0.000	0.000
63	A	81	ARG	1	0.845	0.909	10.699	0.039	0.039	0.000	0.000	0.000	0.000
64	A	82	PRO	0	-0.018	-0.014	9.914	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	83	GLY	0	0.020	0.016	7.278	-0.157	-0.157	0.000	0.000	0.000	0.000
66	A	84	ALA	0	-0.041	-0.001	6.026	0.320	0.320	0.000	0.000	0.000	0.000
67	A	85	SER	0	0.038	0.029	2.829	-0.074	0.916	0.939	-0.774	-1.155	0.005
68	A	86	VAL	0	0.021	-0.009	2.968	-1.399	-0.289	0.123	-0.233	-1.000	0.000
69	A	87	GLY	0	-0.007	-0.001	2.456	-5.586	-3.083	1.794	-1.871	-2.426	0.006
70	A	88	ARG	1	0.851	0.926	3.142	-1.306	-2.006	0.135	1.168	-0.604	-0.001
71	A	89	LEU	0	0.032	0.002	6.348	-0.465	-0.465	0.000	0.000	0.000	0.000
72	A	90	LEU	0	0.000	0.005	4.409	-0.354	-0.200	-0.001	-0.007	-0.146	0.000
73	A	91	GLU	-1	-0.878	-0.938	6.262	0.253	0.253	0.000	0.000	0.000	0.000
74	A	92	LEU	0	-0.034	-0.016	8.085	-0.089	-0.089	0.000	0.000	0.000	0.000
75	A	93	LEU	0	-0.057	-0.034	9.924	-0.062	-0.062	0.000	0.000	0.000	0.000
76	A	94	THR	0	-0.019	-0.019	9.142	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	95	LYS	1	0.790	0.883	11.738	-0.112	-0.112	0.000	0.000	0.000	0.000
78	A	96	LEU	0	-0.050	-0.027	14.278	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	97	GLY	0	0.056	0.050	14.983	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	98	ARG	1	0.770	0.896	15.125	-0.101	-0.101	0.000	0.000	0.000	0.000
81	A	99	ASP	-1	-0.862	-0.976	14.354	0.181	0.181	0.000	0.000	0.000	0.000
82	A	100	ASP	-1	-0.914	-0.950	15.419	0.085	0.085	0.000	0.000	0.000	0.000
83	A	101	VAL	0	0.032	-0.003	12.872	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	102	LEU	0	0.016	0.008	9.584	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	103	LEU	0	-0.071	-0.014	11.457	0.008	0.008	0.000	0.000	0.000	0.000
86	A	104	GLU	-1	-0.777	-0.861	12.910	0.069	0.069	0.000	0.000	0.000	0.000
87	A	105	LEU	0	-0.060	-0.030	10.544	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	106	GLY	0	0.026	0.020	8.224	-0.041	-0.041	0.000	0.000	0.000	0.000
89	A	107	PRO	0	0.054	0.032	8.236	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	108	SER	0	-0.034	-0.040	9.831	0.001	0.001	0.000	0.000	0.000	0.000
91	A	109	ILE	0	0.035	0.025	4.580	-0.040	0.014	-0.001	-0.002	-0.052	0.000
92	A	110	GLU	-1	-0.948	-0.963	5.135	0.200	0.200	0.000	0.000	0.000	0.000
93	A	111	GLU	-1	-0.874	-0.928	6.091	0.290	0.290	0.000	0.000	0.000	0.000
94	A	112	ASP	-1	-0.766	-0.857	8.336	0.038	0.038	0.000	0.000	0.000	0.000
95	A	113	CYS	0	-0.035	-0.009	4.105	-0.064	0.360	0.032	-0.084	-0.373	0.000
96	A	114	GLN	0	-0.052	-0.029	6.102	0.057	0.057	0.000	0.000	0.000	0.000
97	A	115	LYS	1	0.834	0.904	9.404	-0.107	-0.107	0.000	0.000	0.000	0.000
98	A	116	TYR	0	-0.011	-0.009	7.886	-0.063	-0.063	0.000	0.000	0.000	0.000
99	A	117	ILE	0	0.018	0.007	4.687	-0.078	-0.015	-0.001	-0.004	-0.058	0.000
100	A	118	ALA	0	-0.072	-0.036	9.155	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	119	ALA	0	0.010	0.005	12.248	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	120	ALA	0	-0.035	-0.005	10.862	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	121	LEU	0	-0.045	-0.025	12.153	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	122	GLU	-1	-0.917	-0.941	14.890	0.002	0.002	0.000	0.000	0.000	0.000
105	A	123	HIS	0	-0.053	-0.027	16.652	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:MET)