FMO DATABASE

FMODB ID: 72MMK

Calculation Name: 3MOP-K-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: K

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	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	93
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-755812.626366
FMO2-HF: Nuclear repulsion	715566.015007
FMO2-HF: Total energy	-40246.61136
FMO2-MP2: Total energy	-40360.864564

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(K:2:ALA)

Summations of interaction energy for fragment #1(K:2:ALA)

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.
-13.462	-8.61	9.549	-6.08	-8.321	-0.001

Interaction energy analysis for fragmet #1(K:2:ALA)

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 : 0.038

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	K	4	TYR	0	-0.008	0.005	3.886	-0.824	1.555	-0.012	-1.353	-1.014	0.003
4	K	5	ILE	0	0.038	0.015	3.618	-0.304	0.157	0.010	-0.194	-0.277	-0.001
5	K	6	TYR	0	-0.059	-0.046	5.777	0.298	0.298	0.000	0.000	0.000	0.000
6	K	7	GLN	0	-0.011	-0.007	2.883	-1.536	-1.003	0.239	-0.288	-0.485	-0.001
7	K	8	LEU	0	-0.002	0.011	2.713	-0.140	1.996	0.579	-0.951	-1.763	-0.006
8	K	9	PRO	0	0.014	0.013	3.153	-0.958	-0.697	0.021	-0.056	-0.226	0.000
9	K	10	SER	0	0.016	-0.010	6.279	-0.293	-0.293	0.000	0.000	0.000	0.000
10	K	11	TRP	0	0.018	0.017	8.939	-0.010	-0.010	0.000	0.000	0.000	0.000
11	K	12	VAL	0	0.036	0.030	6.133	-0.102	-0.102	0.000	0.000	0.000	0.000
12	K	13	LEU	0	-0.020	-0.013	7.881	-0.173	-0.173	0.000	0.000	0.000	0.000
13	K	14	ASP	-1	-0.783	-0.867	9.220	0.324	0.324	0.000	0.000	0.000	0.000
14	K	15	ASP	-1	-0.876	-0.945	11.616	0.614	0.614	0.000	0.000	0.000	0.000
15	K	16	LEU	0	-0.036	-0.014	9.325	-0.095	-0.095	0.000	0.000	0.000	0.000
16	K	17	CYS	0	-0.035	-0.021	12.499	-0.073	-0.073	0.000	0.000	0.000	0.000
17	K	18	ARG	1	0.784	0.857	14.821	-0.441	-0.441	0.000	0.000	0.000	0.000
18	K	19	ASN	0	-0.070	-0.030	15.383	-0.069	-0.069	0.000	0.000	0.000	0.000
19	K	20	MET	0	0.007	-0.007	12.924	-0.041	-0.041	0.000	0.000	0.000	0.000
20	K	21	ASP	-1	-0.757	-0.822	17.783	0.187	0.187	0.000	0.000	0.000	0.000
21	K	22	ALA	0	-0.017	0.003	19.880	-0.019	-0.019	0.000	0.000	0.000	0.000
22	K	23	LEU	0	-0.040	-0.008	19.190	-0.006	-0.006	0.000	0.000	0.000	0.000
23	K	24	SER	0	-0.027	-0.042	22.779	-0.003	-0.003	0.000	0.000	0.000	0.000
24	K	25	GLU	-1	-0.859	-0.923	24.457	0.054	0.054	0.000	0.000	0.000	0.000
25	K	26	TRP	0	-0.024	-0.017	25.505	-0.004	-0.004	0.000	0.000	0.000	0.000
26	K	27	ASP	-1	-0.765	-0.860	22.209	0.070	0.070	0.000	0.000	0.000	0.000
27	K	28	TRP	0	0.027	0.018	18.205	-0.018	-0.018	0.000	0.000	0.000	0.000
28	K	29	MET	0	-0.006	-0.011	20.831	-0.011	-0.011	0.000	0.000	0.000	0.000
29	K	30	GLU	-1	-0.938	-0.953	22.486	-0.006	-0.006	0.000	0.000	0.000	0.000
30	K	31	PHE	0	0.048	0.017	13.254	-0.012	-0.012	0.000	0.000	0.000	0.000
31	K	32	ALA	0	-0.028	-0.020	18.498	-0.018	-0.018	0.000	0.000	0.000	0.000
32	K	33	SER	0	-0.073	-0.059	19.576	-0.017	-0.017	0.000	0.000	0.000	0.000
33	K	34	TYR	0	0.005	0.002	19.426	-0.021	-0.021	0.000	0.000	0.000	0.000
34	K	35	VAL	0	-0.043	-0.001	14.975	-0.027	-0.027	0.000	0.000	0.000	0.000
35	K	36	ILE	0	-0.032	-0.021	17.135	-0.020	-0.020	0.000	0.000	0.000	0.000
36	K	37	THR	0	-0.007	-0.004	19.011	-0.002	-0.002	0.000	0.000	0.000	0.000
37	K	38	ASP	-1	-0.764	-0.871	21.693	-0.040	-0.040	0.000	0.000	0.000	0.000
38	K	39	LEU	0	0.026	0.000	25.080	0.007	0.007	0.000	0.000	0.000	0.000
39	K	40	THR	0	-0.005	-0.011	27.539	0.010	0.010	0.000	0.000	0.000	0.000
40	K	41	GLN	0	-0.072	-0.046	22.483	0.013	0.013	0.000	0.000	0.000	0.000
41	K	42	LEU	0	0.008	0.014	22.535	0.011	0.011	0.000	0.000	0.000	0.000
42	K	43	ARG	1	0.918	0.955	24.196	-0.005	-0.005	0.000	0.000	0.000	0.000
43	K	44	LYS	1	0.988	1.001	21.729	-0.002	-0.002	0.000	0.000	0.000	0.000
44	K	45	ILE	0	-0.034	-0.005	18.128	0.008	0.008	0.000	0.000	0.000	0.000
45	K	46	LYS	1	0.829	0.884	22.649	-0.056	-0.056	0.000	0.000	0.000	0.000
46	K	47	SER	0	-0.065	-0.044	24.613	0.008	0.008	0.000	0.000	0.000	0.000
47	K	48	MET	0	-0.041	-0.029	21.885	0.004	0.004	0.000	0.000	0.000	0.000
48	K	49	GLU	-1	-0.783	-0.853	23.899	0.095	0.095	0.000	0.000	0.000	0.000
49	K	50	TRP	0	-0.064	-0.031	24.846	0.010	0.010	0.000	0.000	0.000	0.000
50	K	51	VAL	0	-0.023	-0.017	25.627	-0.006	-0.006	0.000	0.000	0.000	0.000
51	K	52	GLN	0	-0.024	-0.031	25.565	0.009	0.009	0.000	0.000	0.000	0.000
52	K	53	GLY	0	0.018	0.030	24.197	0.010	0.010	0.000	0.000	0.000	0.000
53	K	54	VAL	0	-0.043	-0.013	20.637	0.023	0.023	0.000	0.000	0.000	0.000
54	K	55	SER	0	0.010	-0.013	16.741	0.002	0.002	0.000	0.000	0.000	0.000
55	K	56	ILE	0	0.026	0.014	17.739	-0.002	-0.002	0.000	0.000	0.000	0.000
56	K	57	THR	0	-0.039	-0.054	13.295	-0.029	-0.029	0.000	0.000	0.000	0.000
57	K	58	ARG	1	0.820	0.875	13.139	-0.274	-0.274	0.000	0.000	0.000	0.000
58	K	59	GLU	-1	-0.774	-0.862	13.493	0.178	0.178	0.000	0.000	0.000	0.000
59	K	60	LEU	0	-0.036	-0.008	15.510	-0.037	-0.037	0.000	0.000	0.000	0.000
60	K	61	LEU	0	0.015	-0.001	9.034	-0.045	-0.045	0.000	0.000	0.000	0.000
61	K	62	TRP	0	-0.004	0.004	11.085	-0.076	-0.076	0.000	0.000	0.000	0.000
62	K	63	TRP	0	-0.009	-0.012	12.344	-0.061	-0.061	0.000	0.000	0.000	0.000
63	K	64	TRP	0	0.023	0.017	11.835	-0.040	-0.040	0.000	0.000	0.000	0.000
64	K	65	GLY	0	0.019	0.001	9.679	-0.072	-0.072	0.000	0.000	0.000	0.000
65	K	66	MET	0	-0.057	-0.027	10.349	-0.060	-0.060	0.000	0.000	0.000	0.000
66	K	67	ARG	1	0.806	0.894	13.220	0.115	0.115	0.000	0.000	0.000	0.000
67	K	68	GLN	0	-0.003	0.017	10.699	-0.090	-0.090	0.000	0.000	0.000	0.000
68	K	69	ALA	0	0.025	0.037	10.025	-0.118	-0.118	0.000	0.000	0.000	0.000
69	K	70	THR	0	0.006	-0.033	6.922	-0.070	-0.070	0.000	0.000	0.000	0.000
70	K	71	VAL	0	0.013	-0.006	2.667	-0.461	0.199	0.346	-0.227	-0.779	0.000
71	K	72	GLN	0	0.007	-0.008	5.296	0.616	0.697	-0.001	-0.004	-0.075	0.000
72	K	73	GLN	0	0.044	0.036	8.053	0.094	0.094	0.000	0.000	0.000	0.000
73	K	74	LEU	0	0.015	0.018	7.644	0.091	0.091	0.000	0.000	0.000	0.000
74	K	75	VAL	0	0.017	0.003	7.367	0.090	0.090	0.000	0.000	0.000	0.000
75	K	76	ASP	-1	-0.827	-0.899	10.105	-0.180	-0.180	0.000	0.000	0.000	0.000
76	K	77	LEU	0	-0.043	-0.022	13.111	0.033	0.033	0.000	0.000	0.000	0.000
77	K	78	LEU	0	-0.005	-0.008	11.245	0.044	0.044	0.000	0.000	0.000	0.000
78	K	79	CYS	0	-0.064	-0.021	13.513	0.023	0.023	0.000	0.000	0.000	0.000
79	K	80	ARG	1	0.839	0.907	16.083	0.170	0.170	0.000	0.000	0.000	0.000
80	K	81	LEU	0	-0.027	-0.031	18.060	-0.005	-0.005	0.000	0.000	0.000	0.000
81	K	82	GLU	-1	-0.822	-0.883	19.821	0.015	0.015	0.000	0.000	0.000	0.000
82	K	83	LEU	0	-0.028	0.004	17.057	0.023	0.023	0.000	0.000	0.000	0.000
83	K	84	TYR	0	-0.037	-0.053	15.942	0.034	0.034	0.000	0.000	0.000	0.000
84	K	85	ARG	1	0.883	0.935	15.553	-0.083	-0.083	0.000	0.000	0.000	0.000
85	K	86	ALA	0	0.044	0.040	13.467	0.040	0.040	0.000	0.000	0.000	0.000
86	K	87	ALA	0	0.015	-0.002	11.246	0.080	0.080	0.000	0.000	0.000	0.000
87	K	88	GLN	0	-0.031	-0.026	11.012	0.023	0.023	0.000	0.000	0.000	0.000
88	K	89	ILE	0	0.025	0.023	9.465	0.033	0.033	0.000	0.000	0.000	0.000
89	K	90	ILE	0	0.007	0.010	6.399	0.230	0.230	0.000	0.000	0.000	0.000
90	K	91	LEU	0	-0.026	-0.004	6.784	0.065	0.065	0.000	0.000	0.000	0.000
91	K	92	ASN	0	-0.076	-0.042	9.422	-0.045	-0.045	0.000	0.000	0.000	0.000
92	K	93	TRP	0	0.033	0.009	2.073	-9.263	-11.003	8.367	-2.968	-3.659	0.004
93	K	94	LYS	1	0.888	0.947	4.103	-0.853	-0.772	0.000	-0.039	-0.043	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(K:2:ALA)