FMO DATABASE

FMODB ID: 2K1KR

Calculation Name: 1U9P-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U9P

Chain ID: A

ChEMBL ID:

UniProt ID: P03050

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	103
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-787464.718381
FMO2-HF: Nuclear repulsion	747027.828574
FMO2-HF: Total energy	-40436.889807
FMO2-MP2: Total energy	-40555.199734

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:6:ACE )

Summations of interaction energy for fragment #1(A:6:ACE )

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.
2.872	3.788	-0.006	-0.425	-0.485	0

Interaction energy analysis for fragmet #1(A:6:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.017

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].
3	A	8	PRO	0	-0.015	0.020	3.858	0.989	1.808	-0.006	-0.403	-0.410
4	A	9	GLN	0	0.029	-0.004	6.895	-0.026	-0.026	0.000	0.000	0.000
5	A	10	PHE	0	-0.007	0.002	9.331	0.051	0.051	0.000	0.000	0.000
6	A	11	ASN	0	-0.031	-0.033	13.007	0.015	0.015	0.000	0.000	0.000
7	A	12	LEU	0	0.014	0.020	15.458	0.006	0.006	0.000	0.000	0.000
8	A	13	ARG	1	0.941	0.956	17.826	0.066	0.066	0.000	0.000	0.000
9	A	14	TRP	0	0.003	-0.011	21.187	-0.009	-0.009	0.000	0.000	0.000
10	A	15	PRO	0	0.003	-0.001	23.550	0.008	0.008	0.000	0.000	0.000
11	A	16	GLY	0	0.046	0.018	26.984	0.003	0.003	0.000	0.000	0.000
12	A	17	GLY	0	-0.022	0.000	27.886	0.003	0.003	0.000	0.000	0.000
13	A	18	GLY	0	0.020	0.020	26.058	0.004	0.004	0.000	0.000	0.000
14	A	19	PRO	0	-0.050	-0.027	22.022	0.002	0.002	0.000	0.000	0.000
15	A	20	GLN	0	0.033	0.016	18.891	-0.014	-0.014	0.000	0.000	0.000
16	A	21	PHE	0	0.004	0.010	16.036	0.014	0.014	0.000	0.000	0.000
17	A	22	ASN	0	0.013	0.006	11.116	-0.068	-0.068	0.000	0.000	0.000
18	A	23	LEU	0	-0.003	-0.008	11.415	0.015	0.015	0.000	0.000	0.000
19	A	24	ARG	1	0.935	0.977	5.790	-0.007	-0.007	0.000	0.000	0.000
20	A	25	TRP	0	0.037	0.024	7.662	-0.071	-0.071	0.000	0.000	0.000
21	A	26	PRO	0	0.085	0.030	7.669	-0.276	-0.276	0.000	0.000	0.000
22	A	27	ARG	1	0.999	0.979	4.704	2.292	2.389	0.000	-0.022	-0.075
23	A	28	GLU	-1	-0.831	-0.918	9.982	-0.770	-0.770	0.000	0.000	0.000
24	A	29	VAL	0	-0.026	-0.005	12.241	0.091	0.091	0.000	0.000	0.000
25	A	30	LEU	0	-0.014	-0.020	11.744	0.084	0.084	0.000	0.000	0.000
26	A	31	ASP	-1	-0.883	-0.946	13.939	-0.352	-0.352	0.000	0.000	0.000
27	A	32	LEU	0	-0.046	-0.005	15.824	0.054	0.054	0.000	0.000	0.000
28	A	33	VAL	0	-0.020	-0.023	16.806	0.038	0.038	0.000	0.000	0.000
29	A	34	ARG	1	0.907	0.953	13.831	0.320	0.320	0.000	0.000	0.000
30	A	35	LYS	1	1.000	1.013	19.839	0.189	0.189	0.000	0.000	0.000
31	A	36	VAL	0	0.004	0.002	22.079	0.015	0.015	0.000	0.000	0.000
32	A	37	ALA	0	-0.031	-0.015	22.586	0.013	0.013	0.000	0.000	0.000
33	A	38	GLU	-1	-0.975	-0.983	24.139	-0.108	-0.108	0.000	0.000	0.000
34	A	39	GLU	-1	-0.919	-0.955	26.027	-0.113	-0.113	0.000	0.000	0.000
35	A	40	ASN	0	-0.060	-0.030	26.992	0.013	0.013	0.000	0.000	0.000
36	A	41	GLY	0	-0.004	0.018	28.993	0.007	0.007	0.000	0.000	0.000
37	A	42	ARG	1	0.842	0.926	26.453	0.104	0.104	0.000	0.000	0.000
38	A	43	SER	0	0.037	0.018	23.952	-0.009	-0.009	0.000	0.000	0.000
39	A	44	VAL	0	0.079	0.018	17.733	0.000	0.000	0.000	0.000	0.000
40	A	45	ASN	0	-0.030	-0.022	20.369	-0.017	-0.017	0.000	0.000	0.000
41	A	46	SER	0	-0.015	-0.002	21.605	0.001	0.001	0.000	0.000	0.000
42	A	47	GLU	-1	-0.697	-0.850	22.299	-0.129	-0.129	0.000	0.000	0.000
43	A	48	ILE	0	-0.005	-0.002	16.974	-0.004	-0.004	0.000	0.000	0.000
44	A	49	TYR	0	-0.004	0.000	21.198	0.006	0.006	0.000	0.000	0.000
45	A	50	GLN	0	-0.007	-0.010	23.803	0.007	0.007	0.000	0.000	0.000
46	A	51	ARG	1	0.909	0.953	22.085	0.156	0.156	0.000	0.000	0.000
47	A	52	VAL	0	-0.022	-0.002	21.129	0.003	0.003	0.000	0.000	0.000
48	A	53	MET	0	-0.039	-0.002	23.935	0.010	0.010	0.000	0.000	0.000
49	A	54	GLU	-1	-0.910	-0.979	27.493	-0.096	-0.096	0.000	0.000	0.000
50	A	55	SER	0	-0.091	-0.049	25.061	0.004	0.004	0.000	0.000	0.000
51	A	56	PHE	0	0.047	0.010	24.678	0.005	0.005	0.000	0.000	0.000
52	A	57	LYS	1	0.942	0.975	29.084	0.074	0.074	0.000	0.000	0.000
53	A	58	LYS	1	0.917	0.967	28.835	0.099	0.099	0.000	0.000	0.000
54	A	59	GLU	-1	-0.890	-0.937	27.821	-0.080	-0.080	0.000	0.000	0.000
55	A	60	GLY	0	0.015	0.009	31.828	0.004	0.004	0.000	0.000	0.000
56	A	61	ARG	1	0.878	0.933	27.617	0.069	0.069	0.000	0.000	0.000
57	A	62	ILE	0	-0.011	0.006	30.242	0.000	0.000	0.000	0.000	0.000
58	A	63	GLY	0	0.014	0.005	33.986	0.003	0.003	0.000	0.000	0.000
59	A	64	GLY	0	0.015	-0.008	37.314	0.000	0.000	0.000	0.000	0.000
60	A	65	THR	0	0.048	0.050	37.267	0.003	0.003	0.000	0.000	0.000
61	A	66	GLY	0	0.064	0.044	35.920	0.002	0.002	0.000	0.000	0.000
62	A	67	GLY	0	-0.051	-0.024	36.595	-0.001	-0.001	0.000	0.000	0.000
63	A	68	SER	0	-0.078	-0.041	37.785	0.002	0.002	0.000	0.000	0.000
64	A	69	GLY	0	-0.002	-0.001	34.610	0.000	0.000	0.000	0.000	0.000
65	A	70	GLY	0	0.030	0.007	32.933	-0.001	-0.001	0.000	0.000	0.000
66	A	71	GLY	0	-0.012	-0.009	28.972	-0.001	-0.001	0.000	0.000	0.000
67	A	72	ARG	1	0.952	0.984	28.426	0.020	0.020	0.000	0.000	0.000
68	A	73	GLU	-1	-0.808	-0.916	29.792	-0.045	-0.045	0.000	0.000	0.000
69	A	74	VAL	0	0.027	0.008	25.747	-0.001	-0.001	0.000	0.000	0.000
70	A	75	LEU	0	-0.044	-0.024	23.783	-0.004	-0.004	0.000	0.000	0.000
71	A	76	ASP	-1	-0.879	-0.955	25.780	-0.032	-0.032	0.000	0.000	0.000
72	A	77	LEU	0	-0.040	-0.013	27.922	0.001	0.001	0.000	0.000	0.000
73	A	78	VAL	0	-0.039	-0.018	22.317	-0.003	-0.003	0.000	0.000	0.000
74	A	79	ARG	1	0.902	0.944	21.915	0.029	0.029	0.000	0.000	0.000
75	A	80	LYS	1	0.966	1.011	24.412	0.036	0.036	0.000	0.000	0.000
76	A	81	VAL	0	0.029	0.017	24.082	0.000	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.057	-0.025	20.480	-0.004	-0.004	0.000	0.000	0.000
78	A	83	GLU	-1	-0.947	-0.965	22.303	-0.015	-0.015	0.000	0.000	0.000
79	A	84	GLU	-1	-0.911	-0.963	24.230	-0.041	-0.041	0.000	0.000	0.000
80	A	85	ASN	0	-0.089	-0.053	22.273	0.004	0.004	0.000	0.000	0.000
81	A	86	GLY	0	0.014	0.028	21.892	-0.003	-0.003	0.000	0.000	0.000
82	A	87	ARG	1	0.825	0.918	17.577	0.116	0.116	0.000	0.000	0.000
83	A	88	SER	0	0.053	0.030	14.169	0.002	0.002	0.000	0.000	0.000
84	A	89	VAL	0	0.099	0.017	17.361	-0.017	-0.017	0.000	0.000	0.000
85	A	90	ASN	0	-0.054	-0.032	13.234	0.003	0.003	0.000	0.000	0.000
86	A	91	SER	0	-0.004	0.006	14.108	-0.031	-0.031	0.000	0.000	0.000
87	A	92	GLU	-1	-0.696	-0.845	15.058	-0.128	-0.128	0.000	0.000	0.000
88	A	93	ILE	0	-0.019	-0.017	17.120	-0.007	-0.007	0.000	0.000	0.000
89	A	94	TYR	0	-0.013	-0.015	12.641	-0.011	-0.011	0.000	0.000	0.000
90	A	95	GLN	0	-0.006	-0.009	15.830	-0.036	-0.036	0.000	0.000	0.000
91	A	96	ARG	1	0.813	0.886	18.174	0.107	0.107	0.000	0.000	0.000
92	A	97	VAL	0	0.014	0.022	17.747	0.007	0.007	0.000	0.000	0.000
93	A	98	MET	0	0.017	0.024	15.395	-0.001	-0.001	0.000	0.000	0.000
94	A	99	GLU	-1	-0.876	-0.950	18.822	-0.141	-0.141	0.000	0.000	0.000
95	A	100	SER	0	-0.054	-0.035	22.051	0.014	0.014	0.000	0.000	0.000
96	A	101	PHE	0	0.071	0.020	17.713	0.007	0.007	0.000	0.000	0.000
97	A	102	LYS	1	0.888	0.954	20.098	0.201	0.201	0.000	0.000	0.000
98	A	103	LYS	1	0.828	0.912	23.713	0.141	0.141	0.000	0.000	0.000
99	A	104	GLU	-1	-0.829	-0.896	25.708	-0.130	-0.130	0.000	0.000	0.000
100	A	105	GLY	0	0.003	0.016	26.363	0.004	0.004	0.000	0.000	0.000
101	A	106	ARG	1	0.847	0.922	22.545	0.144	0.144	0.000	0.000	0.000
102	A	107	ILE	0	-0.054	-0.026	18.504	-0.024	-0.024	0.000	0.000	0.000
103	A	108	NME	0	0.015	0.015	20.838	0.018	0.018	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE )