FMO DATABASE

FMODB ID: Q1JNY

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	OptH
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	-339852.91093
FMO2-HF: Nuclear repulsion	311906.458998
FMO2-HF: Total energy	-27946.451932
FMO2-MP2: Total energy	-28027.038078

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.
-3.89	-1.202	1.204	-1.69	-2.202	-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 : -0.030 / q_NPA : -0.032

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	-0.835	-0.896	2.558	-4.471	-1.849	1.205	-1.684	-2.143	-0.013
4	A	4	PRO	0	0.030	-0.016	5.231	-0.404	-0.338	-0.001	-0.006	-0.059	0.000
5	A	5	VAL	0	-0.026	-0.006	7.382	0.134	0.134	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.087	0.042	7.554	0.067	0.067	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.039	-0.026	5.519	0.112	0.112	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.002	-0.005	7.032	0.276	0.276	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.951	-0.995	10.430	-0.981	-0.981	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.011	-0.004	8.415	0.134	0.134	0.000	0.000	0.000	0.000
11	A	11	TRP	0	0.020	0.005	10.416	0.141	0.141	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.942	0.971	12.043	0.664	0.664	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.030	0.000	13.562	0.061	0.061	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.039	-0.024	11.130	0.126	0.126	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.042	-0.019	12.765	0.070	0.070	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.022	0.001	17.327	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.937	-0.969	19.407	-0.197	-0.197	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.096	-0.039	17.580	0.019	0.019	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.932	-0.975	17.694	-0.238	-0.238	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.049	-0.015	12.827	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.004	0.011	11.430	0.042	0.042	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.933	0.948	12.450	0.161	0.161	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.025	-0.001	8.709	0.065	0.065	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.891	-0.935	12.226	0.019	0.019	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.022	-0.028	7.290	0.045	0.045	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.895	0.953	10.595	-0.086	-0.086	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.039	-0.016	13.245	0.051	0.051	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.043	0.007	11.228	0.015	0.015	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.042	0.029	12.408	0.011	0.011	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.816	-0.907	12.652	0.301	0.301	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.023	-0.014	7.489	-0.047	-0.047	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.905	-0.957	10.415	0.641	0.641	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.003	-0.011	12.887	-0.047	-0.047	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.903	-0.943	11.037	0.058	0.058	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.039	-0.025	9.351	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-1.016	-1.006	12.009	0.236	0.236	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.971	0.978	15.609	-0.084	-0.084	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.010	0.013	12.874	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.982	0.992	14.841	-0.452	-0.452	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.009	-0.004	16.314	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.013	-0.016	17.385	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.004	0.003	14.278	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.976	0.998	18.674	-0.140	-0.140	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.892	0.935	21.930	-0.096	-0.096	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.085	0.039	19.199	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.899	-0.946	20.753	0.093	0.093	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.075	-0.034	23.734	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.892	-0.946	26.175	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.009	-0.005	23.794	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.051	-0.037	26.945	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.026	-0.016	29.585	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.847	-0.927	30.225	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.940	0.971	26.364	0.017	0.017	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.016	0.005	32.508	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.929	0.974	34.963	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.014	-0.015	31.727	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.044	0.031	36.116	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.018	0.025	38.486	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.028	0.003	38.341	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.029	-0.061	37.738	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.044	-0.036	41.911	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.047	-0.031	44.239	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.031	0.054	42.869	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.009	0.006	45.938	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.881	0.949	47.736	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.960	-0.976	50.156	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.865	0.959	46.105	0.026	0.026	0.000	0.000	0.000	0.000

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