FMO DATABASE

FMODB ID: N9GVQ

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	OptHSide
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	-304894.49278
FMO2-HF: Nuclear repulsion	282656.130491
FMO2-HF: Total energy	-22238.36229
FMO2-MP2: Total energy	-22303.13864

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.
-0.919	2.302	2.099	-2.376	-2.944	-0.013

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 : 0.024 / q_NPA : 0.010

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	-0.892	-0.954	3.799	-1.857	-0.807	-0.007	-0.374	-0.669	0.002
4	A	14	CYS	0	-0.116	-0.052	6.243	0.561	0.561	0.000	0.000	0.000	0.000
5	A	15	ILE	0	0.068	0.042	9.271	-0.018	-0.018	0.000	0.000	0.000	0.000
6	A	16	ALA	0	0.002	0.022	12.680	0.056	0.056	0.000	0.000	0.000	0.000
7	A	17	LYS	1	0.868	0.924	14.896	0.251	0.251	0.000	0.000	0.000	0.000
8	A	18	TYR	0	-0.017	-0.021	18.066	0.026	0.026	0.000	0.000	0.000	0.000
9	A	19	ASN	0	0.041	0.030	18.435	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	20	PHE	0	0.005	-0.004	16.761	0.015	0.015	0.000	0.000	0.000	0.000
11	A	21	HIS	0	0.020	0.017	19.587	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	22	GLY	0	-0.032	-0.022	19.934	0.005	0.005	0.000	0.000	0.000	0.000
13	A	23	THR	0	-0.055	-0.052	20.766	0.008	0.008	0.000	0.000	0.000	0.000
14	A	24	ALA	0	0.002	-0.009	21.351	0.010	0.010	0.000	0.000	0.000	0.000
15	A	25	GLU	-1	-0.915	-0.947	20.823	-0.046	-0.046	0.000	0.000	0.000	0.000
16	A	26	GLN	0	-0.047	-0.023	17.240	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	27	ASP	-1	-0.759	-0.851	16.176	-0.067	-0.067	0.000	0.000	0.000	0.000
18	A	28	LEU	0	-0.064	-0.018	11.089	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	29	PRO	0	-0.026	-0.021	15.082	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	30	PHE	0	-0.071	-0.036	14.338	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	31	CYS	0	-0.004	-0.004	16.570	0.043	0.043	0.000	0.000	0.000	0.000
22	A	32	LYS	1	0.928	0.950	16.889	0.165	0.165	0.000	0.000	0.000	0.000
23	A	33	GLY	0	-0.019	-0.017	17.267	0.013	0.013	0.000	0.000	0.000	0.000
24	A	34	ASP	-1	-0.801	-0.891	13.383	-0.415	-0.415	0.000	0.000	0.000	0.000
25	A	35	VAL	0	0.035	0.020	9.077	0.000	0.000	0.000	0.000	0.000	0.000
26	A	36	LEU	0	-0.073	-0.035	8.378	0.049	0.049	0.000	0.000	0.000	0.000
27	A	37	THR	0	0.012	0.005	2.578	-1.059	-0.494	1.257	-0.908	-0.914	-0.007
28	A	38	ILE	0	0.007	-0.008	4.412	0.519	0.704	0.000	-0.044	-0.141	0.000
29	A	39	VAL	0	-0.017	-0.019	2.774	-0.541	0.831	0.850	-1.043	-1.180	-0.008
30	A	40	ALA	0	-0.019	-0.013	4.585	0.230	0.279	-0.001	-0.007	-0.040	0.000
31	A	41	VAL	0	0.045	0.036	6.943	-0.213	-0.213	0.000	0.000	0.000	0.000
32	A	42	THR	0	-0.047	-0.026	9.575	0.015	0.015	0.000	0.000	0.000	0.000
33	A	43	LYS	1	0.951	0.963	13.134	-0.148	-0.148	0.000	0.000	0.000	0.000
34	A	44	ASP	-1	-0.799	-0.888	16.045	0.026	0.026	0.000	0.000	0.000	0.000
35	A	45	PRO	0	0.015	-0.005	14.914	0.001	0.001	0.000	0.000	0.000	0.000
36	A	46	ASN	0	-0.081	-0.042	14.940	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	47	TRP	0	0.026	0.037	14.422	-0.044	-0.044	0.000	0.000	0.000	0.000
38	A	48	TYR	0	-0.033	-0.011	8.814	0.030	0.030	0.000	0.000	0.000	0.000
39	A	49	LYS	1	0.925	0.967	9.060	-0.241	-0.241	0.000	0.000	0.000	0.000
40	A	50	ALA	0	-0.017	-0.005	6.700	0.057	0.057	0.000	0.000	0.000	0.000
41	A	51	LYS	1	0.977	0.999	5.806	0.903	0.903	0.000	0.000	0.000	0.000
42	A	52	ASN	0	0.025	0.004	7.672	-0.210	-0.210	0.000	0.000	0.000	0.000
43	A	53	LYS	1	0.839	0.900	10.035	0.437	0.437	0.000	0.000	0.000	0.000
44	A	54	VAL	0	0.002	0.001	11.739	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	55	GLY	0	0.022	0.018	10.968	0.040	0.040	0.000	0.000	0.000	0.000
46	A	56	ARG	1	0.946	0.991	12.014	0.202	0.202	0.000	0.000	0.000	0.000
47	A	57	GLU	-1	-0.824	-0.935	8.755	-0.050	-0.050	0.000	0.000	0.000	0.000
48	A	58	GLY	0	0.008	0.005	11.256	0.023	0.023	0.000	0.000	0.000	0.000
49	A	59	ILE	0	-0.046	-0.032	11.634	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	60	ILE	0	-0.013	0.006	10.094	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	61	PRO	0	0.060	0.026	13.760	0.022	0.022	0.000	0.000	0.000	0.000
52	A	62	ALA	0	-0.002	-0.017	12.914	-0.046	-0.046	0.000	0.000	0.000	0.000
53	A	63	ASN	0	0.000	-0.014	13.946	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	64	TYR	0	0.020	0.016	16.188	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	65	VAL	0	0.003	0.025	10.751	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	66	GLN	0	-0.022	-0.017	13.503	0.053	0.053	0.000	0.000	0.000	0.000
57	A	67	LYS	1	0.974	0.993	7.718	0.547	0.547	0.000	0.000	0.000	0.000

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