FMO DATABASE

FMODB ID: 85V8Y

Calculation Name: 1CSK-A-Xray372

Preferred Name: Tyrosine-protein kinase CSK

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1CSK

Chain ID: A

ChEMBL ID: CHEMBL2634

UniProt ID: P41240

Base Structure: X-ray

Registration Date: 2023-09-19

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	57
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-305284.444883
FMO2-HF: Nuclear repulsion	283046.54708
FMO2-HF: Total energy	-22237.897803
FMO2-MP2: Total energy	-22302.715209

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:11:GLY)

Summations of interaction energy for fragment #1(A:11:GLY)

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.
-0.332	2.931	2.267	-2.509	-3.02	-0.012

Interaction energy analysis for fragmet #1(A:11:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.001

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

Sort

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	13	GLU	-1	-0.901	-0.965	3.799	-1.411	-0.448	-0.007	-0.316	-0.640	0.001
4	A	14	CYS	0	-0.086	-0.023	6.248	0.489	0.489	0.000	0.000	0.000	0.000
5	A	15	ILE	0	0.050	0.034	9.273	0.002	0.002	0.000	0.000	0.000	0.000
6	A	16	ALA	0	0.001	0.017	12.683	0.054	0.054	0.000	0.000	0.000	0.000
7	A	17	LYS	1	0.898	0.948	14.897	0.234	0.234	0.000	0.000	0.000	0.000
8	A	18	TYR	0	-0.032	-0.033	18.062	0.023	0.023	0.000	0.000	0.000	0.000
9	A	19	ASN	0	0.028	0.033	18.434	-0.037	-0.037	0.000	0.000	0.000	0.000
10	A	20	PHE	0	-0.014	-0.009	16.903	0.010	0.010	0.000	0.000	0.000	0.000
11	A	21	HIS	0	0.017	0.013	19.585	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	22	GLY	0	-0.029	-0.022	19.929	0.004	0.004	0.000	0.000	0.000	0.000
13	A	23	THR	0	-0.067	-0.070	20.761	0.004	0.004	0.000	0.000	0.000	0.000
14	A	24	ALA	0	0.006	-0.003	21.341	0.008	0.008	0.000	0.000	0.000	0.000
15	A	25	GLU	-1	-0.942	-0.963	20.817	0.000	0.000	0.000	0.000	0.000	0.000
16	A	26	GLN	0	0.023	0.016	17.195	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	27	ASP	-1	-0.783	-0.856	16.170	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	28	LEU	0	-0.053	-0.014	11.259	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	29	PRO	0	-0.027	-0.025	15.078	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	30	PHE	0	-0.086	-0.050	14.432	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	31	CYS	0	0.008	0.002	16.570	0.037	0.037	0.000	0.000	0.000	0.000
22	A	32	LYS	1	0.950	0.971	16.890	0.159	0.159	0.000	0.000	0.000	0.000
23	A	33	GLY	0	-0.019	-0.016	17.272	0.013	0.013	0.000	0.000	0.000	0.000
24	A	34	ASP	-1	-0.878	-0.942	13.535	-0.375	-0.375	0.000	0.000	0.000	0.000
25	A	35	VAL	0	0.056	0.025	9.230	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	36	LEU	0	-0.053	-0.033	8.380	0.074	0.074	0.000	0.000	0.000	0.000
27	A	37	THR	0	-0.009	0.003	2.243	-0.715	-0.060	1.434	-1.081	-1.007	-0.005
28	A	38	ILE	0	0.018	-0.007	4.409	0.520	0.714	0.000	-0.046	-0.147	0.000
29	A	39	VAL	0	-0.016	-0.016	2.782	-0.443	0.956	0.841	-1.059	-1.182	-0.008
30	A	40	ALA	0	-0.017	-0.014	4.593	0.220	0.272	-0.001	-0.007	-0.044	0.000
31	A	41	VAL	0	0.049	0.043	6.948	-0.241	-0.241	0.000	0.000	0.000	0.000
32	A	42	THR	0	-0.063	-0.033	9.579	0.020	0.020	0.000	0.000	0.000	0.000
33	A	43	LYS	1	0.975	0.971	13.139	-0.216	-0.216	0.000	0.000	0.000	0.000
34	A	44	ASP	-1	-0.847	-0.931	16.019	0.050	0.050	0.000	0.000	0.000	0.000
35	A	45	PRO	0	-0.007	-0.013	14.911	0.004	0.004	0.000	0.000	0.000	0.000
36	A	46	ASN	0	-0.024	0.004	14.943	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	47	TRP	0	0.027	0.037	14.428	-0.041	-0.041	0.000	0.000	0.000	0.000
38	A	48	TYR	0	-0.033	-0.007	8.831	0.025	0.025	0.000	0.000	0.000	0.000
39	A	49	LYS	1	0.961	0.996	9.035	-0.459	-0.459	0.000	0.000	0.000	0.000
40	A	50	ALA	0	-0.022	-0.012	6.693	0.103	0.103	0.000	0.000	0.000	0.000
41	A	51	LYS	1	0.976	1.001	5.478	0.639	0.639	0.000	0.000	0.000	0.000
42	A	52	ASN	0	0.029	0.007	7.673	-0.204	-0.204	0.000	0.000	0.000	0.000
43	A	53	LYS	1	0.907	0.955	10.038	0.452	0.452	0.000	0.000	0.000	0.000
44	A	54	VAL	0	-0.010	-0.008	11.744	0.000	0.000	0.000	0.000	0.000	0.000
45	A	55	GLY	0	0.032	0.021	10.968	0.037	0.037	0.000	0.000	0.000	0.000
46	A	56	ARG	1	0.932	0.981	12.016	0.157	0.157	0.000	0.000	0.000	0.000
47	A	57	GLU	-1	-0.866	-0.970	9.119	0.157	0.157	0.000	0.000	0.000	0.000
48	A	58	GLY	0	0.012	0.012	11.252	0.006	0.006	0.000	0.000	0.000	0.000
49	A	59	ILE	0	-0.061	-0.035	11.627	0.011	0.011	0.000	0.000	0.000	0.000
50	A	60	ILE	0	-0.012	0.006	10.264	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	61	PRO	0	0.060	0.025	13.767	0.024	0.024	0.000	0.000	0.000	0.000
52	A	62	ALA	0	0.012	-0.016	12.927	-0.047	-0.047	0.000	0.000	0.000	0.000
53	A	63	ASN	0	0.001	-0.010	13.950	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	64	TYR	0	-0.002	-0.017	16.144	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	65	VAL	0	-0.008	0.018	10.828	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	66	GLN	0	-0.028	-0.015	13.488	0.028	0.028	0.000	0.000	0.000	0.000
57	A	67	LYS	1	1.021	1.014	8.129	0.545	0.545	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:11:GLY)