FMO DATABASE

FMODB ID: NN73Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-291952.164024
FMO2-HF: Nuclear repulsion	268280.565375
FMO2-HF: Total energy	-23671.598649
FMO2-MP2: Total energy	-23742.027414

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.
-24.335	-20.498	0.673	-1.766	-2.743	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 : -0.954 / q_NPA : -0.976

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	0.007	0.002	2.651	3.451	6.676	0.676	-1.648	-2.253	0.001
4	B	5	THR	0	-0.059	-0.039	4.649	-6.381	-6.323	-0.001	-0.011	-0.046	0.000
5	B	6	ILE	0	0.016	0.024	8.406	0.709	0.709	0.000	0.000	0.000	0.000
6	B	7	LYS	1	0.876	0.920	10.836	-19.664	-19.664	0.000	0.000	0.000	0.000
7	B	8	ALA	0	0.032	0.029	14.028	-0.325	-0.325	0.000	0.000	0.000	0.000
8	B	9	ASN	0	0.018	0.002	16.673	-1.009	-1.009	0.000	0.000	0.000	0.000
9	B	10	LEU	0	0.004	0.012	19.876	0.022	0.022	0.000	0.000	0.000	0.000
10	B	11	ILE	0	0.025	-0.005	22.708	-0.310	-0.310	0.000	0.000	0.000	0.000
11	B	12	PHE	0	0.015	0.020	25.772	0.094	0.094	0.000	0.000	0.000	0.000
12	B	13	ALA	0	0.041	0.012	29.329	-0.117	-0.117	0.000	0.000	0.000	0.000
13	B	14	ASN	0	-0.016	0.012	32.502	0.079	0.079	0.000	0.000	0.000	0.000
14	B	15	GLY	0	0.011	0.011	31.364	-0.212	-0.212	0.000	0.000	0.000	0.000
15	B	16	SER	0	-0.069	-0.042	30.696	0.191	0.191	0.000	0.000	0.000	0.000
16	B	17	THR	0	0.013	-0.011	25.329	0.111	0.111	0.000	0.000	0.000	0.000
17	B	18	GLN	0	0.021	0.020	23.559	0.040	0.040	0.000	0.000	0.000	0.000
18	B	19	THR	0	-0.023	-0.011	18.639	0.139	0.139	0.000	0.000	0.000	0.000
19	B	20	ALA	0	-0.015	0.002	18.263	-0.484	-0.484	0.000	0.000	0.000	0.000
20	B	21	GLU	-1	-0.855	-0.921	13.314	20.896	20.896	0.000	0.000	0.000	0.000
21	B	22	PHE	0	0.008	0.026	12.468	-0.802	-0.802	0.000	0.000	0.000	0.000
22	B	23	LYS	1	0.877	0.908	8.811	-21.375	-21.375	0.000	0.000	0.000	0.000
23	B	24	GLY	0	0.069	0.035	7.536	-2.795	-2.795	0.000	0.000	0.000	0.000
24	B	25	THR	0	0.077	0.035	4.033	2.960	3.090	0.000	-0.075	-0.054	0.000
25	B	26	PHE	0	0.020	0.004	4.546	-3.161	-2.854	-0.001	-0.018	-0.288	0.000
26	B	27	GLU	-1	-0.932	-0.963	6.345	20.857	20.857	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.843	0.923	8.490	-23.318	-23.318	0.000	0.000	0.000	0.000
28	B	29	ALA	0	0.006	0.011	8.337	-1.793	-1.793	0.000	0.000	0.000	0.000
29	B	30	THR	0	0.013	-0.007	10.162	-1.533	-1.533	0.000	0.000	0.000	0.000
30	B	31	SER	0	-0.029	-0.023	11.901	-2.002	-2.002	0.000	0.000	0.000	0.000
31	B	32	GLU	-1	-0.877	-0.929	12.984	18.669	18.669	0.000	0.000	0.000	0.000
32	B	33	ALA	0	-0.014	0.000	13.984	-1.134	-1.134	0.000	0.000	0.000	0.000
33	B	34	TYR	0	-0.005	-0.009	13.535	-0.964	-0.964	0.000	0.000	0.000	0.000
34	B	35	ALA	0	0.021	0.014	18.010	-0.947	-0.947	0.000	0.000	0.000	0.000
35	B	36	TYR	0	-0.043	-0.032	19.038	-0.797	-0.797	0.000	0.000	0.000	0.000
36	B	37	ALA	0	0.027	0.018	20.207	-0.715	-0.715	0.000	0.000	0.000	0.000
37	B	38	ASP	-1	-0.806	-0.907	22.045	12.031	12.031	0.000	0.000	0.000	0.000
38	B	39	THR	0	-0.109	-0.065	23.552	-0.672	-0.672	0.000	0.000	0.000	0.000
39	B	40	LEU	0	0.004	0.002	24.017	-0.545	-0.545	0.000	0.000	0.000	0.000
40	B	41	LYS	1	0.792	0.910	25.640	-12.172	-12.172	0.000	0.000	0.000	0.000
41	B	42	LYS	1	0.790	0.880	28.926	-9.388	-9.388	0.000	0.000	0.000	0.000
42	B	43	ASP	-1	-0.851	-0.906	31.453	8.821	8.821	0.000	0.000	0.000	0.000
43	B	44	ASN	0	-0.089	-0.053	29.458	-0.176	-0.176	0.000	0.000	0.000	0.000
44	B	45	GLY	0	-0.012	0.012	31.463	-0.039	-0.039	0.000	0.000	0.000	0.000
45	B	46	GLU	-1	-0.856	-0.935	27.766	11.423	11.423	0.000	0.000	0.000	0.000
46	B	47	TRP	0	-0.044	-0.022	19.185	0.154	0.154	0.000	0.000	0.000	0.000
47	B	48	THR	0	-0.037	-0.023	23.228	0.068	0.068	0.000	0.000	0.000	0.000
48	B	49	ALA	0	-0.008	-0.017	18.271	0.102	0.102	0.000	0.000	0.000	0.000
49	B	50	ASP	-1	-0.867	-0.938	18.563	16.118	16.118	0.000	0.000	0.000	0.000
50	B	51	VAL	0	-0.088	-0.042	12.035	0.628	0.628	0.000	0.000	0.000	0.000
51	B	52	ALA	0	0.015	0.010	15.198	0.740	0.740	0.000	0.000	0.000	0.000
52	B	53	ASP	-1	-0.896	-0.947	14.402	21.782	21.782	0.000	0.000	0.000	0.000
53	B	54	LYS	1	0.880	0.934	8.730	-30.600	-30.600	0.000	0.000	0.000	0.000
54	B	55	GLY	0	0.041	0.038	10.794	0.707	0.707	0.000	0.000	0.000	0.000
55	B	56	TYR	0	-0.005	-0.008	4.589	-0.520	-0.403	-0.001	-0.014	-0.102	0.000
56	B	57	THR	0	-0.016	-0.008	9.482	-2.607	-2.607	0.000	0.000	0.000	0.000
57	B	58	LEU	0	0.013	0.013	11.091	1.078	1.078	0.000	0.000	0.000	0.000
58	B	59	ASN	0	-0.003	-0.011	11.784	-2.782	-2.782	0.000	0.000	0.000	0.000
59	B	60	ILE	0	-0.006	0.006	14.858	-0.249	-0.249	0.000	0.000	0.000	0.000
60	B	61	LYS	1	0.939	0.968	18.038	-16.291	-16.291	0.000	0.000	0.000	0.000
61	B	62	PHE	0	0.022	0.006	20.687	-0.056	-0.056	0.000	0.000	0.000	0.000
62	B	63	ALA	0	0.006	-0.003	24.318	0.069	0.069	0.000	0.000	0.000	0.000
63	B	64	GLY	0	0.000	0.017	26.898	-0.339	-0.339	0.000	0.000	0.000	0.000

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