FMO DATABASE

FMODB ID: JL969

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

Total energy (hartree)

FMO2-HF: Electronic energy	-304848.099067
FMO2-HF: Nuclear repulsion	282609.536654
FMO2-HF: Total energy	-22238.562413
FMO2-MP2: Total energy	-22303.367909

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.
-1.506	1.216	3.859	-3.183	-3.397	-0.021

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 : 0.039 / q_NPA : 0.017

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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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	-0.894	-0.952	3.867	-1.949	-0.879	-0.005	-0.400	-0.665	0.002
4	A	14	CYS	0	-0.107	-0.052	6.166	0.669	0.669	0.000	0.000	0.000	0.000
5	A	15	ILE	0	0.028	0.022	9.320	-0.029	-0.029	0.000	0.000	0.000	0.000
6	A	16	ALA	0	0.014	0.018	12.614	0.057	0.057	0.000	0.000	0.000	0.000
7	A	17	LYS	1	0.864	0.929	14.818	0.279	0.279	0.000	0.000	0.000	0.000
8	A	18	TYR	0	-0.031	-0.024	18.003	0.029	0.029	0.000	0.000	0.000	0.000
9	A	19	ASN	0	0.043	0.020	18.430	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	20	PHE	0	-0.005	-0.005	16.563	0.015	0.015	0.000	0.000	0.000	0.000
11	A	21	HIS	0	0.030	0.016	19.252	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	22	GLY	0	-0.022	-0.011	19.705	0.003	0.003	0.000	0.000	0.000	0.000
13	A	23	THR	0	-0.078	-0.054	20.559	0.012	0.012	0.000	0.000	0.000	0.000
14	A	24	ALA	0	0.003	-0.006	21.187	0.013	0.013	0.000	0.000	0.000	0.000
15	A	25	GLU	-1	-0.893	-0.945	20.482	-0.078	-0.078	0.000	0.000	0.000	0.000
16	A	26	GLN	0	-0.058	-0.032	16.922	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	27	ASP	-1	-0.734	-0.832	15.730	-0.121	-0.121	0.000	0.000	0.000	0.000
18	A	28	LEU	0	-0.074	-0.033	10.739	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	29	PRO	0	-0.010	-0.013	14.776	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	30	PHE	0	-0.057	-0.023	14.037	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	31	CYS	0	-0.011	-0.002	16.406	0.048	0.048	0.000	0.000	0.000	0.000
22	A	32	LYS	1	0.922	0.944	16.977	0.180	0.180	0.000	0.000	0.000	0.000
23	A	33	GLY	0	-0.001	-0.005	16.986	0.019	0.019	0.000	0.000	0.000	0.000
24	A	34	ASP	-1	-0.808	-0.892	13.315	-0.434	-0.434	0.000	0.000	0.000	0.000
25	A	35	VAL	0	0.033	0.018	8.907	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	36	LEU	0	-0.045	-0.021	8.438	0.079	0.079	0.000	0.000	0.000	0.000
27	A	37	THR	0	0.010	0.005	2.673	-1.597	-1.121	1.068	-0.734	-0.811	-0.008
28	A	38	ILE	0	-0.006	-0.003	4.350	0.487	0.733	0.001	-0.066	-0.181	0.000
29	A	39	VAL	0	-0.038	-0.024	2.444	-0.666	0.218	2.796	-1.977	-1.702	-0.015
30	A	40	ALA	0	-0.017	-0.012	4.442	0.255	0.301	-0.001	-0.006	-0.038	0.000
31	A	41	VAL	0	0.037	0.029	6.946	-0.215	-0.215	0.000	0.000	0.000	0.000
32	A	42	THR	0	-0.046	-0.049	9.570	0.032	0.032	0.000	0.000	0.000	0.000
33	A	43	LYS	1	0.944	0.960	13.042	-0.091	-0.091	0.000	0.000	0.000	0.000
34	A	44	ASP	-1	-0.768	-0.865	15.882	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	45	PRO	0	0.004	-0.004	14.864	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	46	ASN	0	-0.040	-0.027	14.849	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	47	TRP	0	0.007	0.017	14.298	-0.047	-0.047	0.000	0.000	0.000	0.000
38	A	48	TYR	0	-0.031	0.000	8.683	0.045	0.045	0.000	0.000	0.000	0.000
39	A	49	LYS	1	0.849	0.916	8.673	-0.150	-0.150	0.000	0.000	0.000	0.000
40	A	50	ALA	0	-0.007	-0.004	6.515	0.024	0.024	0.000	0.000	0.000	0.000
41	A	51	LYS	1	0.969	0.988	6.040	1.009	1.009	0.000	0.000	0.000	0.000
42	A	52	ASN	0	0.051	0.020	7.403	-0.245	-0.245	0.000	0.000	0.000	0.000
43	A	53	LYS	1	0.844	0.898	9.512	0.414	0.414	0.000	0.000	0.000	0.000
44	A	54	VAL	0	0.004	0.007	11.425	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	55	GLY	0	0.021	0.014	10.516	0.033	0.033	0.000	0.000	0.000	0.000
46	A	56	ARG	1	0.901	0.960	11.499	0.228	0.228	0.000	0.000	0.000	0.000
47	A	57	GLU	-1	-0.773	-0.889	8.187	-0.129	-0.129	0.000	0.000	0.000	0.000
48	A	58	GLY	0	0.011	0.004	10.887	0.030	0.030	0.000	0.000	0.000	0.000
49	A	59	ILE	0	-0.042	-0.021	11.232	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	60	ILE	0	-0.004	0.003	9.739	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	61	PRO	0	0.052	0.029	13.426	0.020	0.020	0.000	0.000	0.000	0.000
52	A	62	ALA	0	0.015	0.006	12.917	-0.047	-0.047	0.000	0.000	0.000	0.000
53	A	63	ASN	0	-0.019	-0.024	13.904	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	64	TYR	0	0.007	-0.002	16.440	0.000	0.000	0.000	0.000	0.000	0.000
55	A	65	VAL	0	-0.008	0.018	10.729	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	66	GLN	0	0.009	0.004	13.109	0.075	0.075	0.000	0.000	0.000	0.000
57	A	67	LYS	1	0.931	0.972	7.724	0.566	0.566	0.000	0.000	0.000	0.000

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