FMO DATABASE

FMODB ID: 4NMGN

Calculation Name: 1K1F-A-Xray314

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	68
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-340581.144666
FMO2-HF: Nuclear repulsion	312615.525404
FMO2-HF: Total energy	-27965.619262
FMO2-MP2: Total energy	-28046.314417

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.
-3.947	-1.165	1.123	-1.735	-2.17	-0.013

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 : -0.031

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	-0.836	-0.896	2.571	-4.486	-1.766	1.123	-1.728	-2.115	-0.013
4	A	4	PRO	0	0.031	-0.015	5.241	-0.419	-0.357	0.000	-0.007	-0.055	0.000
5	A	5	VAL	0	-0.025	-0.006	7.375	0.122	0.122	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.088	0.043	7.613	0.050	0.050	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.040	-0.027	5.513	0.093	0.093	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.000	-0.004	7.052	0.282	0.282	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.953	-0.996	10.464	-0.943	-0.943	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.009	-0.003	8.428	0.130	0.130	0.000	0.000	0.000	0.000
11	A	11	TRP	0	0.013	0.003	10.435	0.140	0.140	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.943	0.971	12.043	0.654	0.654	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.025	0.002	13.581	0.061	0.061	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.037	-0.023	11.115	0.126	0.126	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.044	-0.020	12.782	0.071	0.071	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.023	0.002	17.318	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.936	-0.968	19.412	-0.196	-0.196	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.096	-0.040	17.593	0.019	0.019	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.931	-0.976	17.690	-0.240	-0.240	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.051	-0.016	12.837	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.006	0.011	11.418	0.045	0.045	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.932	0.948	12.439	0.159	0.159	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.024	-0.001	8.597	0.067	0.067	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.890	-0.935	12.230	0.021	0.021	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.024	-0.029	7.240	0.044	0.044	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.896	0.954	10.583	-0.080	-0.080	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.039	-0.017	13.231	0.055	0.055	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.044	0.007	11.179	0.017	0.017	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.043	0.029	12.342	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.816	-0.907	12.591	0.291	0.291	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.022	-0.014	7.419	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.905	-0.957	10.348	0.619	0.619	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.005	-0.012	12.818	-0.050	-0.050	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.904	-0.942	10.977	0.041	0.041	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.039	-0.025	9.296	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-1.014	-1.007	11.951	0.221	0.221	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.971	0.978	15.557	-0.074	-0.074	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.009	0.013	12.832	-0.039	-0.039	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.983	0.993	14.798	-0.429	-0.429	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.009	-0.004	16.270	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.012	-0.016	17.354	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.006	0.003	14.252	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.977	0.998	18.644	-0.130	-0.130	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.890	0.935	21.894	-0.087	-0.087	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.085	0.038	19.176	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.899	-0.946	20.734	0.081	0.081	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.074	-0.033	23.714	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.893	-0.946	26.154	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.009	-0.005	23.784	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.049	-0.036	26.925	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.028	-0.017	29.570	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.847	-0.928	30.214	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.939	0.971	26.367	0.023	0.023	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.014	0.006	32.502	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.927	0.973	34.951	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.013	-0.015	31.700	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.045	0.032	36.114	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.018	0.026	38.483	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.029	0.004	38.336	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.031	-0.062	37.744	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.043	-0.035	41.913	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.054	-0.033	44.239	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.038	0.056	42.873	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.018	0.012	45.944	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.879	0.946	47.741	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.959	-0.981	50.139	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.853	0.952	46.113	0.028	0.028	0.000	0.000	0.000	0.000
68	A	68	NME	0	-0.002	0.007	50.965	-0.001	-0.001	0.000	0.000	0.000	0.000

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