FMO DATABASE

FMODB ID: G54Q1

Calculation Name: 1K50-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K50

Chain ID: B

ChEMBL ID:

UniProt ID: Q51912

Base Structure: X-ray

Registration Date: 2023-09-23

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	63
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-290629.271766
FMO2-HF: Nuclear repulsion	266958.355642
FMO2-HF: Total energy	-23670.916123
FMO2-MP2: Total energy	-23741.370256

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(B:2:GLU)

Summations of interaction energy for fragment #1(B:2: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.
-24.266	-20.812	0.633	-1.371	-2.714	-0.001

Interaction energy analysis for fragmet #1(B:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.997 / q_NPA : -1.011

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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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	B	4	VAL	0	-0.016	-0.009	2.759	3.070	5.986	0.636	-1.272	-2.279	-0.001
4	B	5	THR	0	-0.018	-0.017	4.599	-5.308	-5.239	-0.001	-0.014	-0.054	0.000
5	B	6	ILE	0	-0.007	0.008	8.311	0.886	0.886	0.000	0.000	0.000	0.000
6	B	7	LYS	1	0.983	0.993	10.825	-18.717	-18.717	0.000	0.000	0.000	0.000
7	B	8	ALA	0	-0.001	-0.011	14.203	0.021	0.021	0.000	0.000	0.000	0.000
8	B	9	ASN	0	0.004	-0.008	16.936	-0.807	-0.807	0.000	0.000	0.000	0.000
9	B	10	LEU	0	-0.007	0.006	20.326	0.004	0.004	0.000	0.000	0.000	0.000
10	B	11	ILE	0	0.013	-0.008	22.981	-0.315	-0.315	0.000	0.000	0.000	0.000
11	B	12	PHE	0	0.004	0.011	26.047	0.007	0.007	0.000	0.000	0.000	0.000
12	B	13	ALA	0	0.063	0.030	29.237	-0.081	-0.081	0.000	0.000	0.000	0.000
13	B	14	ASN	0	-0.037	-0.013	32.224	0.134	0.134	0.000	0.000	0.000	0.000
14	B	15	GLY	0	0.021	0.009	31.255	-0.209	-0.209	0.000	0.000	0.000	0.000
15	B	16	SER	0	-0.073	-0.032	30.442	0.255	0.255	0.000	0.000	0.000	0.000
16	B	17	THR	0	-0.002	-0.013	25.267	0.119	0.119	0.000	0.000	0.000	0.000
17	B	18	GLN	0	0.047	0.020	23.858	0.179	0.179	0.000	0.000	0.000	0.000
18	B	19	THR	0	-0.021	-0.012	18.741	0.116	0.116	0.000	0.000	0.000	0.000
19	B	20	ALA	0	-0.023	0.012	18.397	-0.401	-0.401	0.000	0.000	0.000	0.000
20	B	21	GLU	-1	-0.931	-0.977	13.561	21.274	21.274	0.000	0.000	0.000	0.000
21	B	22	PHE	0	-0.019	0.005	12.298	-1.004	-1.004	0.000	0.000	0.000	0.000
22	B	23	LYS	1	0.952	0.961	8.784	-21.747	-21.747	0.000	0.000	0.000	0.000
23	B	24	GLY	0	0.063	0.047	7.133	-2.465	-2.465	0.000	0.000	0.000	0.000
24	B	25	THR	0	0.050	0.032	3.789	3.263	3.317	0.000	-0.058	0.005	0.000
25	B	26	PHE	0	0.043	0.007	4.788	-3.557	-3.245	-0.001	-0.015	-0.296	0.000
26	B	27	GLU	-1	-0.933	-0.973	6.530	19.908	19.908	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.971	0.989	8.353	-22.799	-22.799	0.000	0.000	0.000	0.000
28	B	29	ALA	0	0.011	0.013	8.423	-1.834	-1.834	0.000	0.000	0.000	0.000
29	B	30	THR	0	0.023	0.011	9.885	-2.044	-2.044	0.000	0.000	0.000	0.000
30	B	31	SER	0	-0.036	-0.027	11.703	-2.201	-2.201	0.000	0.000	0.000	0.000
31	B	32	GLU	-1	-0.957	-0.984	13.259	18.543	18.543	0.000	0.000	0.000	0.000
32	B	33	ALA	0	-0.008	0.009	14.026	-1.191	-1.191	0.000	0.000	0.000	0.000
33	B	34	TYR	0	-0.003	-0.012	13.702	-0.860	-0.860	0.000	0.000	0.000	0.000
34	B	35	ALA	0	0.041	0.027	17.970	-0.945	-0.945	0.000	0.000	0.000	0.000
35	B	36	TYR	0	-0.038	-0.023	18.887	-0.893	-0.893	0.000	0.000	0.000	0.000
36	B	37	ALA	0	0.019	0.023	20.132	-0.771	-0.771	0.000	0.000	0.000	0.000
37	B	38	ASP	-1	-0.854	-0.938	22.042	12.756	12.756	0.000	0.000	0.000	0.000
38	B	39	THR	0	-0.138	-0.079	23.351	-0.738	-0.738	0.000	0.000	0.000	0.000
39	B	40	LEU	0	-0.020	-0.010	24.153	-0.552	-0.552	0.000	0.000	0.000	0.000
40	B	41	LYS	1	0.934	0.987	25.817	-11.844	-11.844	0.000	0.000	0.000	0.000
41	B	42	LYS	1	0.858	0.939	28.776	-9.403	-9.403	0.000	0.000	0.000	0.000
42	B	43	ASP	-1	-0.905	-0.962	31.317	8.891	8.891	0.000	0.000	0.000	0.000
43	B	44	ASN	0	-0.099	-0.054	29.232	-0.277	-0.277	0.000	0.000	0.000	0.000
44	B	45	GLY	0	-0.014	0.013	31.117	-0.012	-0.012	0.000	0.000	0.000	0.000
45	B	46	GLU	-1	-0.916	-0.968	28.329	11.128	11.128	0.000	0.000	0.000	0.000
46	B	47	TRP	0	-0.047	-0.030	19.497	0.135	0.135	0.000	0.000	0.000	0.000
47	B	48	THR	0	-0.039	-0.024	23.542	0.107	0.107	0.000	0.000	0.000	0.000
48	B	49	ALA	0	-0.007	-0.008	18.340	0.112	0.112	0.000	0.000	0.000	0.000
49	B	50	ASP	-1	-0.916	-0.954	19.109	15.342	15.342	0.000	0.000	0.000	0.000
50	B	51	VAL	0	-0.059	-0.029	12.468	0.392	0.392	0.000	0.000	0.000	0.000
51	B	52	ALA	0	0.028	0.008	15.801	0.187	0.187	0.000	0.000	0.000	0.000
52	B	53	ASP	-1	-0.964	-0.983	14.448	20.865	20.865	0.000	0.000	0.000	0.000
53	B	54	LYS	1	0.921	0.967	9.593	-28.065	-28.065	0.000	0.000	0.000	0.000
54	B	55	GLY	0	0.075	0.042	10.099	-1.625	-1.625	0.000	0.000	0.000	0.000
55	B	56	TYR	0	-0.022	-0.022	4.585	-0.410	-0.307	-0.001	-0.012	-0.090	0.000
56	B	57	THR	0	-0.021	-0.001	9.472	-3.586	-3.586	0.000	0.000	0.000	0.000
57	B	58	LEU	0	0.012	0.014	10.686	1.720	1.720	0.000	0.000	0.000	0.000
58	B	59	ASN	0	-0.020	-0.017	12.024	-2.420	-2.420	0.000	0.000	0.000	0.000
59	B	60	ILE	0	0.015	0.007	15.081	0.073	0.073	0.000	0.000	0.000	0.000
60	B	61	LYS	1	0.951	0.974	18.262	-16.297	-16.297	0.000	0.000	0.000	0.000
61	B	62	PHE	0	0.016	0.002	20.766	-0.106	-0.106	0.000	0.000	0.000	0.000
62	B	63	ALA	0	0.006	-0.002	24.451	-0.014	-0.014	0.000	0.000	0.000	0.000
63	B	64	GLY	0	0.006	0.020	26.713	-0.255	-0.255	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:GLU)