FMO DATABASE

FMODB ID: K3M23

Calculation Name: 1K1F-A-Xray372

Preferred Name: Breakpoint cluster region protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1K1F

Chain ID: A

ChEMBL ID: CHEMBL5146

UniProt ID: P11274

Base Structure: X-ray

Registration Date: 2023-06-19

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	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-339689.578412
FMO2-HF: Nuclear repulsion	311742.493521
FMO2-HF: Total energy	-27947.084891
FMO2-MP2: Total energy	-28027.61954

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-3.749	-0.664	0.916	-1.792	-2.208	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.028

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	A	3	ASP	-1	-0.787	-0.874	2.606	-4.510	-1.497	0.917	-1.786	-2.144	-0.014
4	A	4	PRO	0	0.046	0.004	5.313	-0.433	-0.361	-0.001	-0.006	-0.064	0.000
5	A	5	VAL	0	-0.019	-0.012	7.393	0.087	0.087	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.070	0.025	7.596	0.066	0.066	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.042	-0.025	5.306	0.086	0.086	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.007	-0.001	6.995	0.253	0.253	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.962	-1.002	10.382	-0.765	-0.765	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.003	0.007	8.212	0.124	0.124	0.000	0.000	0.000	0.000
11	A	11	TRP	0	0.012	0.006	10.250	0.127	0.127	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.923	0.968	11.883	0.668	0.668	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.032	-0.006	13.357	0.057	0.057	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.077	-0.035	10.261	0.128	0.128	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.029	-0.021	12.562	0.063	0.063	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.014	0.005	17.122	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.940	-0.971	19.237	-0.183	-0.183	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.083	-0.037	17.485	0.017	0.017	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.921	-0.965	17.537	-0.212	-0.212	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.037	-0.018	12.703	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.006	0.012	11.317	0.039	0.039	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.914	0.944	12.402	0.139	0.139	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.013	0.007	8.220	0.069	0.069	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.810	-0.859	12.453	0.071	0.071	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.020	-0.028	7.396	0.039	0.039	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.808	0.871	10.808	-0.084	-0.084	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.046	-0.039	13.485	0.045	0.045	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.025	-0.006	11.412	0.022	0.022	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.064	0.042	12.583	0.011	0.011	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.861	-0.912	12.850	0.321	0.321	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.005	-0.007	7.521	-0.054	-0.054	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.902	-0.951	10.504	0.614	0.614	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.003	-0.003	12.930	-0.057	-0.057	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.808	-0.884	11.151	0.051	0.051	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.036	-0.018	9.390	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.894	-0.928	11.939	0.272	0.272	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.877	0.908	15.254	-0.098	-0.098	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.001	0.007	12.745	-0.039	-0.039	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.870	0.923	14.689	-0.405	-0.405	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.009	-0.007	16.148	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.006	-0.005	17.197	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.027	-0.010	13.883	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.988	1.005	18.451	-0.139	-0.139	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.889	0.942	21.727	-0.091	-0.091	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.085	0.034	19.047	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.884	-0.938	20.636	0.095	0.095	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.068	-0.023	23.479	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.884	-0.944	25.883	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.012	-0.011	23.684	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.081	-0.058	26.681	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.022	-0.010	29.316	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.796	-0.885	30.026	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.947	0.970	25.886	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.009	0.008	32.224	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.876	0.932	34.235	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.002	-0.011	31.072	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.024	0.023	35.694	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.026	0.032	38.194	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.025	0.001	38.092	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.052	-0.042	36.789	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.031	-0.035	41.618	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.041	-0.027	43.945	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.014	0.015	43.150	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.015	0.012	45.610	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.882	0.951	47.438	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.968	-0.980	49.859	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.885	0.970	45.942	0.022	0.022	0.000	0.000	0.000	0.000

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