FMO DATABASE

FMODB ID: 896JY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-291214.580609
FMO2-HF: Nuclear repulsion	267543.202415
FMO2-HF: Total energy	-23671.378194
FMO2-MP2: Total energy	-23741.821627

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.
-24.882	-21.068	0.308	-1.749	-2.373	0.002

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 : -0.977 / q_NPA : -0.986

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	B	4	VAL	0	-0.010	-0.011	2.899	2.444	6.055	0.311	-1.687	-2.235	0.002
4	B	5	THR	0	-0.015	-0.004	4.821	-5.612	-5.562	-0.001	-0.007	-0.041	0.000
5	B	6	ILE	0	-0.009	0.000	8.499	0.817	0.817	0.000	0.000	0.000	0.000
6	B	7	LYS	1	0.958	0.984	11.063	-18.316	-18.316	0.000	0.000	0.000	0.000
7	B	8	ALA	0	0.009	-0.002	14.406	0.061	0.061	0.000	0.000	0.000	0.000
8	B	9	ASN	0	0.010	-0.013	17.177	-0.760	-0.760	0.000	0.000	0.000	0.000
9	B	10	LEU	0	0.004	0.011	20.544	0.012	0.012	0.000	0.000	0.000	0.000
10	B	11	ILE	0	0.019	-0.005	23.229	-0.302	-0.302	0.000	0.000	0.000	0.000
11	B	12	PHE	0	0.013	0.013	26.281	0.008	0.008	0.000	0.000	0.000	0.000
12	B	13	ALA	0	0.066	0.030	29.488	-0.080	-0.080	0.000	0.000	0.000	0.000
13	B	14	ASN	0	-0.042	-0.009	32.472	0.136	0.136	0.000	0.000	0.000	0.000
14	B	15	GLY	0	0.028	0.011	31.468	-0.205	-0.205	0.000	0.000	0.000	0.000
15	B	16	SER	0	-0.070	-0.036	30.647	0.233	0.233	0.000	0.000	0.000	0.000
16	B	17	THR	0	-0.004	-0.014	25.497	0.146	0.146	0.000	0.000	0.000	0.000
17	B	18	GLN	0	0.042	0.025	23.923	0.044	0.044	0.000	0.000	0.000	0.000
18	B	19	THR	0	-0.032	-0.012	18.970	0.142	0.142	0.000	0.000	0.000	0.000
19	B	20	ALA	0	-0.013	0.016	18.721	-0.382	-0.382	0.000	0.000	0.000	0.000
20	B	21	GLU	-1	-0.858	-0.933	13.675	20.914	20.914	0.000	0.000	0.000	0.000
21	B	22	PHE	0	-0.013	0.004	12.546	-0.925	-0.925	0.000	0.000	0.000	0.000
22	B	23	LYS	1	0.858	0.900	8.930	-21.389	-21.389	0.000	0.000	0.000	0.000
23	B	24	GLY	0	0.057	0.042	7.287	-2.517	-2.517	0.000	0.000	0.000	0.000
24	B	25	THR	0	0.067	0.036	4.083	3.276	3.346	-0.001	-0.051	-0.019	0.000
25	B	26	PHE	0	0.024	0.002	4.824	-2.843	-2.843	0.000	0.000	0.000	0.000
26	B	27	GLU	-1	-0.937	-0.975	6.617	20.239	20.239	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.871	0.932	8.560	-22.530	-22.530	0.000	0.000	0.000	0.000
28	B	29	ALA	0	0.009	0.015	8.704	-1.788	-1.788	0.000	0.000	0.000	0.000
29	B	30	THR	0	0.038	0.023	10.311	-2.310	-2.310	0.000	0.000	0.000	0.000
30	B	31	SER	0	-0.026	-0.023	12.025	-2.018	-2.018	0.000	0.000	0.000	0.000
31	B	32	GLU	-1	-0.877	-0.926	13.056	18.104	18.104	0.000	0.000	0.000	0.000
32	B	33	ALA	0	-0.006	0.006	14.364	-1.128	-1.128	0.000	0.000	0.000	0.000
33	B	34	TYR	0	-0.018	-0.028	13.243	-1.284	-1.284	0.000	0.000	0.000	0.000
34	B	35	ALA	0	0.029	0.017	18.295	-0.936	-0.936	0.000	0.000	0.000	0.000
35	B	36	TYR	0	-0.035	-0.025	19.206	-0.806	-0.806	0.000	0.000	0.000	0.000
36	B	37	ALA	0	0.017	0.015	20.440	-0.739	-0.739	0.000	0.000	0.000	0.000
37	B	38	ASP	-1	-0.816	-0.919	22.348	12.290	12.290	0.000	0.000	0.000	0.000
38	B	39	THR	0	-0.140	-0.072	23.840	-0.698	-0.698	0.000	0.000	0.000	0.000
39	B	40	LEU	0	-0.029	-0.018	24.477	-0.526	-0.526	0.000	0.000	0.000	0.000
40	B	41	LYS	1	0.853	0.941	25.995	-11.961	-11.961	0.000	0.000	0.000	0.000
41	B	42	LYS	1	0.767	0.872	29.087	-9.322	-9.322	0.000	0.000	0.000	0.000
42	B	43	ASP	-1	-0.846	-0.914	31.614	8.775	8.775	0.000	0.000	0.000	0.000
43	B	44	ASN	0	-0.084	-0.045	29.514	-0.248	-0.248	0.000	0.000	0.000	0.000
44	B	45	GLY	0	-0.008	0.017	31.404	-0.010	-0.010	0.000	0.000	0.000	0.000
45	B	46	GLU	-1	-0.866	-0.935	28.251	11.261	11.261	0.000	0.000	0.000	0.000
46	B	47	TRP	0	-0.028	-0.017	19.780	0.159	0.159	0.000	0.000	0.000	0.000
47	B	48	THR	0	-0.030	-0.019	23.741	0.097	0.097	0.000	0.000	0.000	0.000
48	B	49	ALA	0	-0.014	-0.014	18.562	0.106	0.106	0.000	0.000	0.000	0.000
49	B	50	ASP	-1	-0.902	-0.950	19.250	15.332	15.332	0.000	0.000	0.000	0.000
50	B	51	VAL	0	-0.076	-0.036	12.570	0.400	0.400	0.000	0.000	0.000	0.000
51	B	52	ALA	0	0.028	0.012	15.962	0.184	0.184	0.000	0.000	0.000	0.000
52	B	53	ASP	-1	-0.918	-0.961	15.244	20.528	20.528	0.000	0.000	0.000	0.000
53	B	54	LYS	1	0.887	0.951	9.341	-28.505	-28.505	0.000	0.000	0.000	0.000
54	B	55	GLY	0	0.063	0.037	10.472	-1.540	-1.540	0.000	0.000	0.000	0.000
55	B	56	TYR	0	-0.026	-0.024	4.890	-0.171	-0.088	-0.001	-0.004	-0.078	0.000
56	B	57	THR	0	-0.012	0.004	9.696	-3.529	-3.529	0.000	0.000	0.000	0.000
57	B	58	LEU	0	0.011	0.010	10.803	1.771	1.771	0.000	0.000	0.000	0.000
58	B	59	ASN	0	-0.017	-0.015	12.044	-2.452	-2.452	0.000	0.000	0.000	0.000
59	B	60	ILE	0	0.016	0.010	15.049	0.122	0.122	0.000	0.000	0.000	0.000
60	B	61	LYS	1	0.951	0.973	18.253	-16.289	-16.289	0.000	0.000	0.000	0.000
61	B	62	PHE	0	0.013	0.002	20.669	-0.085	-0.085	0.000	0.000	0.000	0.000
62	B	63	ALA	0	0.008	-0.002	24.385	-0.019	-0.019	0.000	0.000	0.000	0.000
63	B	64	GLY	0	0.008	0.021	26.572	-0.258	-0.258	0.000	0.000	0.000	0.000

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