FMO DATABASE

FMODB ID: 39R5L

Calculation Name: 1T2K-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T2K

Chain ID: D

ChEMBL ID:

UniProt ID: P15336

Base Structure: X-ray

Registration Date: 2023-09-20

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	61
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-260352.544945
FMO2-HF: Nuclear repulsion	236045.850771
FMO2-HF: Total energy	-24306.694174
FMO2-MP2: Total energy	-24379.607759

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(D:336:LYS)

Summations of interaction energy for fragment #1(D:336:LYS)

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.
177.447	181.138	0.358	-1.034	-3.016	0.002

Interaction energy analysis for fragmet #1(D:336:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.061 / q_NPA : 1.018

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	D	338	ARG	1	1.013	0.993	3.806	22.850	24.364	-0.008	-0.618	-0.889	0.002
4	D	339	LYS	1	0.895	0.931	2.730	43.189	44.882	0.367	-0.343	-1.717	0.000
5	D	340	PHE	0	0.056	0.041	3.866	2.203	2.587	0.000	-0.069	-0.315	0.000
6	D	341	LEU	0	-0.006	-0.007	5.219	3.652	3.752	-0.001	-0.004	-0.095	0.000
7	D	342	GLU	-1	-0.879	-0.927	7.735	-33.420	-33.420	0.000	0.000	0.000	0.000
8	D	343	ARG	1	0.999	0.984	5.329	39.337	39.337	0.000	0.000	0.000	0.000
9	D	344	ASN	0	0.002	0.012	9.156	2.617	2.617	0.000	0.000	0.000	0.000
10	D	345	ARG	1	1.002	1.010	11.205	23.523	23.523	0.000	0.000	0.000	0.000
11	D	346	ALA	0	0.022	0.015	12.383	1.415	1.415	0.000	0.000	0.000	0.000
12	D	347	ALA	0	0.029	-0.001	13.248	1.351	1.351	0.000	0.000	0.000	0.000
13	D	348	ALA	0	0.028	0.024	15.017	1.284	1.284	0.000	0.000	0.000	0.000
14	D	349	SER	0	0.004	-0.005	16.982	1.115	1.115	0.000	0.000	0.000	0.000
15	D	350	ARG	1	0.934	0.983	13.463	20.690	20.690	0.000	0.000	0.000	0.000
16	D	351	SER	0	-0.053	-0.032	18.881	0.904	0.904	0.000	0.000	0.000	0.000
17	D	352	ARG	1	0.980	0.980	19.010	14.725	14.725	0.000	0.000	0.000	0.000
18	D	353	GLN	0	0.032	0.030	22.458	0.506	0.506	0.000	0.000	0.000	0.000
19	D	354	LYS	1	0.988	0.989	22.335	13.664	13.664	0.000	0.000	0.000	0.000
20	D	355	ARG	1	0.945	0.966	24.964	11.137	11.137	0.000	0.000	0.000	0.000
21	D	356	LYS	1	0.980	0.992	26.908	10.745	10.745	0.000	0.000	0.000	0.000
22	D	357	VAL	0	0.023	0.018	28.074	0.332	0.332	0.000	0.000	0.000	0.000
23	D	358	TRP	0	0.012	0.018	29.537	0.268	0.268	0.000	0.000	0.000	0.000
24	D	359	VAL	0	0.013	0.007	31.188	0.245	0.245	0.000	0.000	0.000	0.000
25	D	360	GLN	0	0.048	0.019	32.171	-0.008	-0.008	0.000	0.000	0.000	0.000
26	D	361	SER	0	-0.036	-0.020	33.775	0.232	0.232	0.000	0.000	0.000	0.000
27	D	362	LEU	0	-0.055	-0.029	35.344	0.218	0.218	0.000	0.000	0.000	0.000
28	D	363	GLU	-1	-0.888	-0.955	36.904	-8.303	-8.303	0.000	0.000	0.000	0.000
29	D	364	LYS	1	0.870	0.928	38.646	7.542	7.542	0.000	0.000	0.000	0.000
30	D	365	LYS	1	0.913	0.961	39.782	7.624	7.624	0.000	0.000	0.000	0.000
31	D	366	ALA	0	0.011	-0.011	41.360	0.202	0.202	0.000	0.000	0.000	0.000
32	D	367	GLU	-1	-0.885	-0.947	43.189	-7.062	-7.062	0.000	0.000	0.000	0.000
33	D	368	ASP	-1	-0.848	-0.895	43.893	-6.987	-6.987	0.000	0.000	0.000	0.000
34	D	369	LEU	0	-0.013	-0.001	44.988	0.148	0.148	0.000	0.000	0.000	0.000
35	D	370	SER	0	-0.004	0.010	47.683	0.194	0.194	0.000	0.000	0.000	0.000
36	D	371	SER	0	0.031	0.007	49.005	0.146	0.146	0.000	0.000	0.000	0.000
37	D	372	LEU	0	-0.069	-0.038	49.852	0.108	0.108	0.000	0.000	0.000	0.000
38	D	373	ASN	0	-0.089	-0.054	51.483	0.167	0.167	0.000	0.000	0.000	0.000
39	D	374	GLY	0	0.033	0.008	53.269	0.122	0.122	0.000	0.000	0.000	0.000
40	D	375	GLN	0	0.015	0.013	53.610	0.123	0.123	0.000	0.000	0.000	0.000
41	D	376	LEU	0	0.053	0.040	55.008	0.122	0.122	0.000	0.000	0.000	0.000
42	D	377	GLN	0	0.005	0.014	57.662	0.187	0.187	0.000	0.000	0.000	0.000
43	D	378	SER	0	-0.057	-0.029	59.771	0.118	0.118	0.000	0.000	0.000	0.000
44	D	379	GLU	-1	-0.864	-0.948	58.687	-5.350	-5.350	0.000	0.000	0.000	0.000
45	D	380	VAL	0	0.008	0.007	61.565	0.108	0.108	0.000	0.000	0.000	0.000
46	D	381	THR	0	-0.042	-0.024	63.860	0.118	0.118	0.000	0.000	0.000	0.000
47	D	382	LEU	0	-0.012	-0.009	64.910	0.093	0.093	0.000	0.000	0.000	0.000
48	D	383	LEU	0	0.051	0.020	64.651	0.088	0.088	0.000	0.000	0.000	0.000
49	D	384	ARG	1	0.907	0.960	66.311	4.830	4.830	0.000	0.000	0.000	0.000
50	D	385	ASN	0	-0.025	-0.016	69.572	0.088	0.088	0.000	0.000	0.000	0.000
51	D	386	GLU	-1	-0.897	-0.936	70.423	-4.360	-4.360	0.000	0.000	0.000	0.000
52	D	387	VAL	0	-0.009	-0.018	70.877	0.067	0.067	0.000	0.000	0.000	0.000
53	D	388	ALA	0	-0.034	-0.016	73.388	0.072	0.072	0.000	0.000	0.000	0.000
54	D	389	GLN	0	-0.007	0.000	75.413	0.053	0.053	0.000	0.000	0.000	0.000
55	D	390	LEU	0	0.004	0.017	75.729	0.075	0.075	0.000	0.000	0.000	0.000
56	D	391	LYS	1	0.895	0.941	77.213	4.081	4.081	0.000	0.000	0.000	0.000
57	D	392	GLN	0	-0.078	-0.066	78.213	0.081	0.081	0.000	0.000	0.000	0.000
58	D	393	LEU	0	0.004	0.007	80.750	0.048	0.048	0.000	0.000	0.000	0.000
59	D	394	LEU	0	0.011	0.021	79.822	0.048	0.048	0.000	0.000	0.000	0.000
60	D	395	LEU	0	-0.011	0.009	80.717	0.027	0.027	0.000	0.000	0.000	0.000
61	D	396	ALA	0	-0.050	-0.022	83.495	0.055	0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:336:LYS)