FMO DATABASE

FMODB ID: MV99Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-755219.451898
FMO2-HF: Nuclear repulsion	714973.684783
FMO2-HF: Total energy	-40245.767115
FMO2-MP2: Total energy	-40360.15743

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.
-8.519	-3.339	6.525	-4.703	-7.002	-0.002

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 : 0.025 / q_NPA : 0.021

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	K	4	TYR	0	-0.006	-0.001	3.818	-1.701	1.450	-0.026	-1.754	-1.372	0.004
4	K	5	ILE	0	0.047	0.032	4.379	0.173	0.331	-0.001	-0.016	-0.141	0.000
5	K	6	TYR	0	-0.036	-0.038	6.128	0.270	0.270	0.000	0.000	0.000	0.000
6	K	7	GLN	0	-0.056	-0.019	3.069	-0.863	-0.579	0.068	-0.118	-0.234	-0.001
7	K	8	LEU	0	-0.023	-0.005	3.078	0.004	1.436	0.131	-0.567	-0.996	-0.004
8	K	9	PRO	0	0.013	0.009	3.703	-0.705	-0.566	0.001	-0.030	-0.109	0.000
9	K	10	SER	0	0.019	-0.008	6.862	-0.226	-0.226	0.000	0.000	0.000	0.000
10	K	11	TRP	0	0.034	0.019	8.768	0.003	0.003	0.000	0.000	0.000	0.000
11	K	12	VAL	0	0.010	0.027	5.944	-0.106	-0.106	0.000	0.000	0.000	0.000
12	K	13	LEU	0	-0.011	-0.007	8.687	-0.141	-0.141	0.000	0.000	0.000	0.000
13	K	14	ASP	-1	-0.808	-0.900	9.947	0.297	0.297	0.000	0.000	0.000	0.000
14	K	15	ASP	-1	-0.879	-0.963	11.923	0.533	0.533	0.000	0.000	0.000	0.000
15	K	16	LEU	0	-0.058	-0.034	9.471	-0.073	-0.073	0.000	0.000	0.000	0.000
16	K	17	CYS	0	-0.081	-0.032	12.828	-0.063	-0.063	0.000	0.000	0.000	0.000
17	K	18	ARG	1	0.814	0.905	15.255	-0.381	-0.381	0.000	0.000	0.000	0.000
18	K	19	ASN	0	-0.047	-0.031	15.544	-0.057	-0.057	0.000	0.000	0.000	0.000
19	K	20	MET	0	-0.004	-0.008	13.158	-0.023	-0.023	0.000	0.000	0.000	0.000
20	K	21	ASP	-1	-0.759	-0.820	17.939	0.150	0.150	0.000	0.000	0.000	0.000
21	K	22	ALA	0	0.026	0.026	19.747	-0.020	-0.020	0.000	0.000	0.000	0.000
22	K	23	LEU	0	-0.040	-0.038	19.165	0.007	0.007	0.000	0.000	0.000	0.000
23	K	24	SER	0	-0.031	-0.019	22.850	-0.007	-0.007	0.000	0.000	0.000	0.000
24	K	25	GLU	-1	-0.869	-0.913	24.827	0.050	0.050	0.000	0.000	0.000	0.000
25	K	26	TRP	0	-0.040	-0.026	26.387	-0.006	-0.006	0.000	0.000	0.000	0.000
26	K	27	ASP	-1	-0.783	-0.904	22.762	0.066	0.066	0.000	0.000	0.000	0.000
27	K	28	TRP	0	0.030	0.033	18.474	-0.012	-0.012	0.000	0.000	0.000	0.000
28	K	29	MET	0	-0.020	-0.010	21.164	-0.012	-0.012	0.000	0.000	0.000	0.000
29	K	30	GLU	-1	-0.909	-0.953	22.547	0.004	0.004	0.000	0.000	0.000	0.000
30	K	31	PHE	0	0.038	0.004	13.389	-0.009	-0.009	0.000	0.000	0.000	0.000
31	K	32	ALA	0	-0.030	-0.016	18.716	-0.016	-0.016	0.000	0.000	0.000	0.000
32	K	33	SER	0	-0.074	-0.045	19.994	-0.019	-0.019	0.000	0.000	0.000	0.000
33	K	34	TYR	0	0.012	0.015	19.598	-0.016	-0.016	0.000	0.000	0.000	0.000
34	K	35	VAL	0	-0.083	-0.031	15.280	-0.023	-0.023	0.000	0.000	0.000	0.000
35	K	36	ILE	0	-0.037	-0.036	17.364	-0.019	-0.019	0.000	0.000	0.000	0.000
36	K	37	THR	0	-0.034	0.003	19.666	0.000	0.000	0.000	0.000	0.000	0.000
37	K	38	ASP	-1	-0.787	-0.898	22.126	-0.049	-0.049	0.000	0.000	0.000	0.000
38	K	39	LEU	0	-0.005	-0.014	25.871	0.007	0.007	0.000	0.000	0.000	0.000
39	K	40	THR	0	0.026	0.009	28.263	0.008	0.008	0.000	0.000	0.000	0.000
40	K	41	GLN	0	-0.070	-0.043	23.597	0.011	0.011	0.000	0.000	0.000	0.000
41	K	42	LEU	0	0.001	-0.004	22.926	0.008	0.008	0.000	0.000	0.000	0.000
42	K	43	ARG	1	0.958	0.977	24.815	-0.003	-0.003	0.000	0.000	0.000	0.000
43	K	44	LYS	1	0.994	0.999	22.799	0.009	0.009	0.000	0.000	0.000	0.000
44	K	45	ILE	0	-0.043	-0.025	18.932	0.005	0.005	0.000	0.000	0.000	0.000
45	K	46	LYS	1	0.813	0.900	22.848	-0.050	-0.050	0.000	0.000	0.000	0.000
46	K	47	SER	0	0.015	-0.003	25.349	0.007	0.007	0.000	0.000	0.000	0.000
47	K	48	MET	0	-0.092	-0.051	22.904	0.002	0.002	0.000	0.000	0.000	0.000
48	K	49	GLU	-1	-0.766	-0.860	24.247	0.083	0.083	0.000	0.000	0.000	0.000
49	K	50	TRP	0	-0.061	-0.018	25.201	0.011	0.011	0.000	0.000	0.000	0.000
50	K	51	VAL	0	-0.038	-0.028	26.005	-0.007	-0.007	0.000	0.000	0.000	0.000
51	K	52	GLN	0	-0.017	-0.027	26.353	0.010	0.010	0.000	0.000	0.000	0.000
52	K	53	GLY	0	0.012	0.021	24.512	0.007	0.007	0.000	0.000	0.000	0.000
53	K	54	VAL	0	-0.027	-0.001	21.322	0.015	0.015	0.000	0.000	0.000	0.000
54	K	55	SER	0	-0.015	-0.034	17.203	-0.001	-0.001	0.000	0.000	0.000	0.000
55	K	56	ILE	0	0.068	0.052	18.285	-0.003	-0.003	0.000	0.000	0.000	0.000
56	K	57	THR	0	-0.039	-0.030	13.935	-0.025	-0.025	0.000	0.000	0.000	0.000
57	K	58	ARG	1	0.888	0.916	13.812	-0.231	-0.231	0.000	0.000	0.000	0.000
58	K	59	GLU	-1	-0.820	-0.903	14.578	0.132	0.132	0.000	0.000	0.000	0.000
59	K	60	LEU	0	-0.060	-0.014	16.038	-0.033	-0.033	0.000	0.000	0.000	0.000
60	K	61	LEU	0	0.005	-0.012	9.979	-0.039	-0.039	0.000	0.000	0.000	0.000
61	K	62	TRP	0	0.000	-0.003	11.921	-0.067	-0.067	0.000	0.000	0.000	0.000
62	K	63	TRP	0	-0.046	-0.021	13.111	-0.058	-0.058	0.000	0.000	0.000	0.000
63	K	64	TRP	0	0.005	0.002	12.376	-0.036	-0.036	0.000	0.000	0.000	0.000
64	K	65	GLY	0	0.038	0.002	10.595	-0.065	-0.065	0.000	0.000	0.000	0.000
65	K	66	MET	0	-0.063	-0.035	11.498	-0.065	-0.065	0.000	0.000	0.000	0.000
66	K	67	ARG	1	0.878	0.937	14.068	0.110	0.110	0.000	0.000	0.000	0.000
67	K	68	GLN	0	-0.014	0.012	11.415	-0.069	-0.069	0.000	0.000	0.000	0.000
68	K	69	ALA	0	0.020	0.036	10.463	-0.083	-0.083	0.000	0.000	0.000	0.000
69	K	70	THR	0	-0.016	-0.044	7.567	-0.093	-0.093	0.000	0.000	0.000	0.000
70	K	71	VAL	0	0.055	0.026	2.940	-0.390	0.116	0.148	-0.138	-0.516	0.000
71	K	72	GLN	0	0.029	-0.007	5.481	0.497	0.497	0.000	0.000	0.000	0.000
72	K	73	GLN	0	0.038	0.037	8.292	0.040	0.040	0.000	0.000	0.000	0.000
73	K	74	LEU	0	0.003	0.014	8.051	0.058	0.058	0.000	0.000	0.000	0.000
74	K	75	VAL	0	0.033	-0.001	7.910	0.048	0.048	0.000	0.000	0.000	0.000
75	K	76	ASP	-1	-0.839	-0.890	10.399	-0.152	-0.152	0.000	0.000	0.000	0.000
76	K	77	LEU	0	-0.039	-0.022	13.107	0.023	0.023	0.000	0.000	0.000	0.000
77	K	78	LEU	0	-0.003	-0.013	11.228	0.034	0.034	0.000	0.000	0.000	0.000
78	K	79	CYS	0	-0.068	-0.014	14.177	0.026	0.026	0.000	0.000	0.000	0.000
79	K	80	ARG	1	0.854	0.929	16.056	0.132	0.132	0.000	0.000	0.000	0.000
80	K	81	LEU	0	0.014	-0.021	18.208	-0.006	-0.006	0.000	0.000	0.000	0.000
81	K	82	GLU	-1	-0.880	-0.916	19.769	0.029	0.029	0.000	0.000	0.000	0.000
82	K	83	LEU	0	-0.044	0.004	17.291	0.018	0.018	0.000	0.000	0.000	0.000
83	K	84	TYR	0	0.009	-0.037	16.350	0.029	0.029	0.000	0.000	0.000	0.000
84	K	85	ARG	1	0.911	0.940	15.927	-0.086	-0.086	0.000	0.000	0.000	0.000
85	K	86	ALA	0	0.024	0.036	13.672	0.032	0.032	0.000	0.000	0.000	0.000
86	K	87	ALA	0	0.040	0.010	11.217	0.070	0.070	0.000	0.000	0.000	0.000
87	K	88	GLN	0	-0.052	-0.021	11.364	0.010	0.010	0.000	0.000	0.000	0.000
88	K	89	ILE	0	0.020	0.018	9.276	0.038	0.038	0.000	0.000	0.000	0.000
89	K	90	ILE	0	-0.033	-0.005	6.645	0.179	0.179	0.000	0.000	0.000	0.000
90	K	91	LEU	0	-0.004	0.003	7.092	-0.054	-0.054	0.000	0.000	0.000	0.000
91	K	92	ASN	0	-0.089	-0.040	9.079	-0.051	-0.051	0.000	0.000	0.000	0.000
92	K	93	TRP	0	0.047	0.008	2.102	-4.870	-5.509	6.202	-2.016	-3.547	-0.001
93	K	94	LYS	1	0.928	0.973	3.978	-0.680	-0.531	0.002	-0.064	-0.087	0.000

Top

Graph

Manual

About

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