FMO DATABASE

FMODB ID: 94GK2

Calculation Name: 3K2T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K2T

Chain ID: A

ChEMBL ID:

UniProt ID: Q927Y2

Base Structure: X-ray

Registration Date: 2023-06-21

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	56
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-291043.697525
FMO2-HF: Nuclear repulsion	268449.230157
FMO2-HF: Total energy	-22594.467368
FMO2-MP2: Total energy	-22659.995365

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:GLU)

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

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.
9.751	14.003	0.332	-1.863	-2.722	0.001

Interaction energy analysis for fragmet #1(A:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.975 / q_NPA : -1.000

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	3	VAL	0	-0.016	0.005	3.818	-6.472	-4.953	-0.022	-0.772	-0.726	0.002
4	A	4	ARG	1	0.829	0.948	6.617	-25.267	-25.267	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.011	-0.010	10.366	-0.101	-0.101	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.974	1.018	12.264	-16.970	-16.970	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.011	-0.022	13.993	-0.455	-0.455	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.109	0.079	15.375	-0.409	-0.409	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.027	0.002	14.147	-0.114	-0.114	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.011	-0.024	9.479	1.300	1.300	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.766	0.871	9.635	-25.210	-25.210	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.049	0.028	11.345	0.865	0.865	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.041	-0.013	7.594	1.583	1.583	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.724	-0.849	12.853	17.963	17.963	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.026	-0.034	13.005	0.774	0.774	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.947	-0.972	13.067	18.899	18.899	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.847	-0.936	9.641	23.981	23.981	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.001	-0.007	8.327	2.461	2.461	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.010	0.000	8.884	0.960	0.960	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.006	0.010	6.466	0.458	0.458	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.001	-0.013	3.131	3.085	3.956	0.048	-0.420	-0.499	-0.004
22	A	22	MET	0	-0.053	0.001	5.435	0.813	0.813	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.032	-0.027	7.994	-0.963	-0.963	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.060	-0.011	2.971	-1.177	-0.135	0.164	-0.305	-0.901	0.000
25	A	25	LEU	0	-0.059	-0.028	3.356	0.174	0.990	0.143	-0.366	-0.593	0.003
26	A	26	GLY	0	-0.010	0.014	5.386	-1.981	-1.977	-0.001	0.000	-0.003	0.000
27	A	27	HIS	0	-0.032	-0.012	8.709	-2.378	-2.378	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.009	-0.019	10.733	-0.068	-0.068	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.000	-0.033	13.086	-0.881	-0.881	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.007	0.009	6.116	0.317	0.317	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.009	-0.007	11.660	-0.867	-0.867	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.029	-0.023	11.107	1.382	1.382	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.011	0.002	12.930	-0.850	-0.850	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.802	-0.905	14.546	16.010	16.010	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.033	-0.016	16.339	-0.072	-0.072	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.891	-0.943	17.677	14.029	14.029	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.072	-0.044	20.637	-0.550	-0.550	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.032	-0.013	19.337	0.109	0.109	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.017	-0.004	20.353	-0.177	-0.177	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.057	-0.036	16.955	0.771	0.771	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.077	0.049	16.550	-1.145	-1.145	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.048	-0.036	15.323	0.828	0.828	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.001	0.028	12.192	-0.887	-0.887	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.013	-0.023	14.314	0.297	0.297	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.019	0.011	14.828	-0.225	-0.225	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.914	0.972	17.139	-12.048	-12.048	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.976	0.962	20.591	-10.567	-10.567	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.950	-0.972	22.976	11.461	11.461	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.019	0.011	20.302	-0.116	-0.116	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.940	0.988	19.563	-10.488	-10.488	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.057	0.023	14.237	0.279	0.279	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.045	-0.023	18.282	-0.716	-0.716	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.000	-0.007	17.500	0.838	0.838	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.056	-0.021	18.995	-0.693	-0.693	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.872	-0.951	19.603	12.411	12.411	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.055	-0.012	21.368	-0.450	-0.450	0.000	0.000	0.000	0.000

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