FMO DATABASE

FMODB ID: 438LN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-340516.042272
FMO2-HF: Nuclear repulsion	312568.717822
FMO2-HF: Total energy	-27947.32445
FMO2-MP2: Total energy	-28027.810316

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.
-3.026	0.032	0.805	-1.772	-2.09	-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 : -0.029 / q_NPA : -0.025

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	-0.786	-0.868	2.641	-3.912	-0.854	0.805	-1.772	-2.090	-0.014
4	A	4	PRO	0	0.029	0.000	5.412	-0.329	-0.329	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.009	-0.009	7.525	0.051	0.051	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.056	0.014	7.633	0.059	0.059	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.033	-0.016	5.474	0.035	0.035	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.023	0.003	7.256	0.215	0.215	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.918	-0.957	10.422	-0.571	-0.571	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.023	0.011	8.295	0.099	0.099	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.020	-0.007	10.219	0.120	0.120	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.861	0.914	12.300	0.600	0.600	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.034	-0.008	13.328	0.055	0.055	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.103	-0.053	10.326	0.106	0.106	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.026	-0.017	12.507	0.058	0.058	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.014	0.017	17.333	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.962	-0.981	19.432	-0.175	-0.175	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.073	-0.038	17.780	0.018	0.018	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.893	-0.942	17.842	-0.190	-0.190	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.027	-0.004	12.818	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.009	0.005	11.577	0.036	0.036	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.932	0.950	12.416	0.124	0.124	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.026	-0.002	8.360	0.070	0.070	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.791	-0.857	12.541	0.116	0.116	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.025	-0.024	7.642	0.033	0.033	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.804	0.870	11.055	-0.070	-0.070	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.044	-0.035	13.554	0.030	0.030	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.021	-0.006	11.391	0.034	0.034	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.087	0.049	12.488	0.016	0.016	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.868	-0.908	13.155	0.324	0.324	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.003	-0.002	7.487	-0.057	-0.057	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.928	-0.961	10.539	0.615	0.615	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.033	-0.020	13.066	-0.079	-0.079	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.802	-0.887	11.592	0.060	0.060	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.010	0.001	9.712	-0.060	-0.060	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.852	-0.908	12.125	0.273	0.273	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.867	0.912	15.625	-0.109	-0.109	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.008	0.001	12.707	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.823	0.897	14.624	-0.368	-0.368	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.026	-0.022	16.208	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.008	-0.009	17.481	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.015	0.002	13.863	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.994	1.004	18.463	-0.139	-0.139	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.875	0.946	21.584	-0.085	-0.085	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.088	0.040	19.184	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.902	-0.954	20.793	0.090	0.090	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.065	-0.022	23.554	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.873	-0.948	25.474	0.016	0.016	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.011	0.003	23.767	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.070	-0.049	26.366	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.013	0.001	29.220	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.801	-0.894	29.967	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.932	0.969	25.756	0.013	0.013	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.006	0.003	32.081	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.872	0.917	34.226	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	MET	0	0.012	0.005	30.776	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.011	0.025	35.422	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.016	0.019	37.951	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.025	-0.001	38.072	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.049	-0.039	36.677	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.020	-0.024	41.556	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.060	-0.035	43.900	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.010	0.005	43.185	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.008	0.004	45.406	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.891	0.951	47.242	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.953	-0.970	49.710	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.900	0.973	45.906	0.021	0.021	0.000	0.000	0.000	0.000

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