FMO DATABASE

FMODB ID: 2J24R

Calculation Name: 3BRT-B-Xray372

Preferred Name: Inhibitor of nuclear factor kappa B kinase alpha subunit

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3BRT

Chain ID: B

ChEMBL ID: CHEMBL3476

UniProt ID: O15111

Base Structure: X-ray

Registration Date: 2023-06-21

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	61
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-283647.708723
FMO2-HF: Nuclear repulsion	256832.759449
FMO2-HF: Total energy	-26814.949274
FMO2-MP2: Total energy	-26890.802555

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(B:49:GLU)

Summations of interaction energy for fragment #1(B:49:GLU)

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.
-100.563	-101.718	27.898	-11.763	-14.98	0.131

Interaction energy analysis for fragmet #1(B:49:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.786 / q_NPA : -0.895

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	B	51	LEU	0	0.010	-0.001	1.938	-34.501	-34.062	13.059	-6.331	-7.167	0.078
4	B	52	GLN	0	-0.007	-0.023	1.766	-34.644	-36.966	14.815	-5.063	-7.430	0.050
5	B	53	ARG	1	0.849	0.909	3.822	-48.001	-47.273	0.024	-0.369	-0.383	0.003
6	B	54	CYS	0	-0.043	-0.032	5.832	-7.951	-7.951	0.000	0.000	0.000	0.000
7	B	55	LEU	0	-0.033	-0.016	5.827	-5.892	-5.892	0.000	0.000	0.000	0.000
8	B	56	GLU	-1	-0.896	-0.945	8.110	23.101	23.101	0.000	0.000	0.000	0.000
9	B	57	GLU	-1	-0.814	-0.873	9.891	25.841	25.841	0.000	0.000	0.000	0.000
10	B	58	ASN	0	-0.028	-0.015	11.021	-3.187	-3.187	0.000	0.000	0.000	0.000
11	B	59	GLN	0	0.034	0.026	12.426	-3.095	-3.095	0.000	0.000	0.000	0.000
12	B	60	GLU	-1	-0.893	-0.942	13.636	18.514	18.514	0.000	0.000	0.000	0.000
13	B	61	LEU	0	-0.023	-0.009	14.924	-1.603	-1.603	0.000	0.000	0.000	0.000
14	B	62	ARG	1	0.873	0.924	14.638	-20.994	-20.994	0.000	0.000	0.000	0.000
15	B	63	ASP	-1	-0.805	-0.890	18.418	15.253	15.253	0.000	0.000	0.000	0.000
16	B	64	ALA	0	-0.007	0.006	20.207	-0.959	-0.959	0.000	0.000	0.000	0.000
17	B	65	ILE	0	-0.008	-0.004	21.510	-0.891	-0.891	0.000	0.000	0.000	0.000
18	B	66	ARG	1	0.797	0.868	17.793	-16.961	-16.961	0.000	0.000	0.000	0.000
19	B	67	GLN	0	0.014	0.003	24.390	-0.859	-0.859	0.000	0.000	0.000	0.000
20	B	68	SER	0	0.039	0.013	25.956	-0.558	-0.558	0.000	0.000	0.000	0.000
21	B	69	ASN	0	-0.053	-0.044	26.356	-0.851	-0.851	0.000	0.000	0.000	0.000
22	B	70	GLN	0	-0.013	0.030	29.006	-0.099	-0.099	0.000	0.000	0.000	0.000
23	B	71	ILE	0	0.047	0.021	29.608	-0.390	-0.390	0.000	0.000	0.000	0.000
24	B	72	LEU	0	0.023	0.007	30.317	-0.360	-0.360	0.000	0.000	0.000	0.000
25	B	73	ARG	1	0.871	0.936	30.796	-10.371	-10.371	0.000	0.000	0.000	0.000
26	B	74	GLU	-1	-0.788	-0.876	34.970	8.751	8.751	0.000	0.000	0.000	0.000
27	B	75	ARG	1	0.749	0.823	35.913	-8.838	-8.838	0.000	0.000	0.000	0.000
28	B	76	CYS	0	-0.085	-0.043	36.792	-0.222	-0.222	0.000	0.000	0.000	0.000
29	B	77	GLU	-1	-0.929	-0.957	39.303	7.828	7.828	0.000	0.000	0.000	0.000
30	B	78	GLU	-1	-0.829	-0.876	40.882	7.743	7.743	0.000	0.000	0.000	0.000
31	B	79	LEU	0	-0.017	-0.010	42.007	-0.232	-0.232	0.000	0.000	0.000	0.000
32	B	80	LEU	0	0.008	0.010	43.534	-0.216	-0.216	0.000	0.000	0.000	0.000
33	B	81	HIS	0	-0.033	-0.034	44.657	-0.308	-0.308	0.000	0.000	0.000	0.000
34	B	82	PHE	0	-0.009	0.004	46.789	-0.179	-0.179	0.000	0.000	0.000	0.000
35	B	83	GLN	0	-0.035	-0.037	45.689	-0.051	-0.051	0.000	0.000	0.000	0.000
36	B	84	ALA	0	-0.021	0.010	49.558	-0.144	-0.144	0.000	0.000	0.000	0.000
37	B	85	SER	0	0.044	0.003	51.634	-0.105	-0.105	0.000	0.000	0.000	0.000
38	B	86	GLN	0	-0.045	-0.019	51.616	-0.125	-0.125	0.000	0.000	0.000	0.000
39	B	87	ARG	1	0.769	0.874	53.997	-5.836	-5.836	0.000	0.000	0.000	0.000
40	B	88	GLU	-1	-0.858	-0.928	54.513	5.856	5.856	0.000	0.000	0.000	0.000
41	B	89	GLU	-1	-0.843	-0.924	57.219	5.309	5.309	0.000	0.000	0.000	0.000
42	B	90	LYS	1	0.914	0.957	58.109	-5.682	-5.682	0.000	0.000	0.000	0.000
43	B	91	GLU	-1	-0.843	-0.921	59.567	5.397	5.397	0.000	0.000	0.000	0.000
44	B	92	PHE	0	0.020	0.013	61.697	-0.152	-0.152	0.000	0.000	0.000	0.000
45	B	93	LEU	0	0.013	0.006	61.184	-0.132	-0.132	0.000	0.000	0.000	0.000
46	B	94	MET	0	-0.048	-0.021	61.885	-0.089	-0.089	0.000	0.000	0.000	0.000
47	B	95	CYS	0	-0.074	-0.032	65.782	-0.107	-0.107	0.000	0.000	0.000	0.000
48	B	96	LYS	1	0.850	0.918	67.010	-4.822	-4.822	0.000	0.000	0.000	0.000
49	B	97	PHE	0	0.025	0.006	65.479	-0.094	-0.094	0.000	0.000	0.000	0.000
50	B	98	GLN	0	-0.022	-0.007	69.457	-0.144	-0.144	0.000	0.000	0.000	0.000
51	B	99	GLU	-1	-0.831	-0.900	70.739	4.539	4.539	0.000	0.000	0.000	0.000
52	B	100	ALA	0	0.009	0.005	72.985	-0.080	-0.080	0.000	0.000	0.000	0.000
53	B	101	ARG	1	0.828	0.898	74.061	-4.392	-4.392	0.000	0.000	0.000	0.000
54	B	102	LYS	1	0.983	0.984	75.266	-4.401	-4.401	0.000	0.000	0.000	0.000
55	B	103	LEU	0	-0.058	-0.019	77.571	-0.073	-0.073	0.000	0.000	0.000	0.000
56	B	104	VAL	0	0.030	0.007	78.181	-0.065	-0.065	0.000	0.000	0.000	0.000
57	B	105	GLU	-1	-0.833	-0.904	78.525	4.149	4.149	0.000	0.000	0.000	0.000
58	B	106	ARG	1	0.922	0.961	80.968	-4.032	-4.032	0.000	0.000	0.000	0.000
59	B	107	LEU	0	-0.045	-0.026	81.983	-0.050	-0.050	0.000	0.000	0.000	0.000
60	B	108	GLY	0	-0.006	0.015	84.868	-0.039	-0.039	0.000	0.000	0.000	0.000
61	B	109	LEU	0	-0.054	-0.009	86.455	-0.067	-0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:49:GLU)