FMO DATABASE

FMODB ID: 1JQRZ

Calculation Name: 2QKW-A-Xray316

Preferred Name:

Target Type:

Ligand Name: phosphothreonine

ligand 3-letter code: TPO

PDB ID: 2QKW

Chain ID: A

ChEMBL ID:

UniProt ID: Q40234

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. 1.20200129

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-722170.311147
FMO2-HF: Nuclear repulsion	680381.91206
FMO2-HF: Total energy	-41788.399087
FMO2-MP2: Total energy	-41905.80178

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:28:ACE )

Summations of interaction energy for fragment #1(A:28: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.
1.846	2.517	-0.005	-0.297	-0.369	0

Interaction energy analysis for fragmet #1(A:28:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.023

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

Sort

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	30	ASN	0	-0.100	-0.045	3.848	1.292	1.963	-0.005	-0.297	-0.369
4	A	31	VAL	0	0.016	0.017	7.186	0.190	0.190	0.000	0.000	0.000
5	A	32	THR	0	-0.034	-0.016	9.120	0.164	0.164	0.000	0.000	0.000
6	A	33	SER	0	0.108	0.041	12.304	-0.025	-0.025	0.000	0.000	0.000
7	A	34	SER	0	-0.006	-0.002	15.315	-0.002	-0.002	0.000	0.000	0.000
8	A	35	GLN	0	0.045	0.012	8.983	-0.109	-0.109	0.000	0.000	0.000
9	A	36	LEU	0	0.028	0.022	13.402	0.001	0.001	0.000	0.000	0.000
10	A	37	LEU	0	0.008	-0.001	14.804	0.022	0.022	0.000	0.000	0.000
11	A	38	SER	0	-0.044	-0.019	15.468	0.025	0.025	0.000	0.000	0.000
12	A	39	VAL	0	0.021	0.004	12.893	0.014	0.014	0.000	0.000	0.000
13	A	40	ARG	1	0.866	0.932	16.320	0.164	0.164	0.000	0.000	0.000
14	A	41	HIS	0	0.009	-0.023	19.407	0.012	0.012	0.000	0.000	0.000
15	A	42	GLN	0	0.000	0.022	16.441	-0.004	-0.004	0.000	0.000	0.000
16	A	43	LEU	0	0.001	0.006	19.945	0.012	0.012	0.000	0.000	0.000
17	A	44	ALA	0	-0.035	-0.027	21.453	0.013	0.013	0.000	0.000	0.000
18	A	45	GLU	-1	-0.939	-0.959	24.122	-0.070	-0.070	0.000	0.000	0.000
19	A	46	SER	0	-0.077	-0.038	22.598	0.008	0.008	0.000	0.000	0.000
20	A	47	ALA	0	-0.014	0.000	25.147	0.003	0.003	0.000	0.000	0.000
21	A	48	GLY	0	0.008	-0.016	26.867	0.005	0.005	0.000	0.000	0.000
22	A	49	LEU	0	-0.085	-0.026	30.106	0.003	0.003	0.000	0.000	0.000
23	A	50	PRO	0	0.038	0.019	31.857	0.001	0.001	0.000	0.000	0.000
24	A	51	ARG	1	0.979	0.961	34.412	0.035	0.035	0.000	0.000	0.000
25	A	52	ASP	-1	-0.895	-0.938	38.096	-0.036	-0.036	0.000	0.000	0.000
26	A	53	GLN	0	0.051	-0.014	33.009	-0.004	-0.004	0.000	0.000	0.000
27	A	54	HIS	0	-0.019	-0.016	35.365	-0.003	-0.003	0.000	0.000	0.000
28	A	55	GLU	-1	-0.960	-0.981	38.026	-0.032	-0.032	0.000	0.000	0.000
29	A	56	PHE	0	-0.017	-0.016	40.571	0.001	0.001	0.000	0.000	0.000
30	A	57	VAL	0	-0.024	-0.015	36.570	-0.001	-0.001	0.000	0.000	0.000
31	A	58	SER	0	-0.066	-0.033	39.816	-0.002	-0.002	0.000	0.000	0.000
32	A	59	SER	0	-0.017	-0.009	42.595	0.002	0.002	0.000	0.000	0.000
33	A	60	GLN	0	-0.004	0.001	43.404	0.001	0.001	0.000	0.000	0.000
34	A	61	ALA	0	0.017	0.013	40.641	-0.001	-0.001	0.000	0.000	0.000
35	A	62	PRO	0	0.012	0.024	37.898	0.000	0.000	0.000	0.000	0.000
36	A	63	GLN	0	0.002	-0.026	39.520	-0.001	-0.001	0.000	0.000	0.000
37	A	64	SER	0	0.032	0.026	40.229	-0.002	-0.002	0.000	0.000	0.000
38	A	65	LEU	0	0.008	-0.012	35.283	-0.003	-0.003	0.000	0.000	0.000
39	A	66	ARG	1	0.913	0.967	34.576	0.044	0.044	0.000	0.000	0.000
40	A	67	ASN	0	0.097	0.053	35.476	0.002	0.002	0.000	0.000	0.000
41	A	68	ARG	1	0.891	0.941	27.833	0.076	0.076	0.000	0.000	0.000
42	A	69	TYR	0	0.078	0.053	30.294	-0.008	-0.008	0.000	0.000	0.000
43	A	70	ASN	0	0.067	0.017	31.290	-0.008	-0.008	0.000	0.000	0.000
44	A	71	ASN	0	-0.049	-0.029	30.510	-0.003	-0.003	0.000	0.000	0.000
45	A	72	LEU	0	0.050	0.046	24.888	-0.006	-0.006	0.000	0.000	0.000
46	A	73	TYR	0	0.011	0.030	27.469	-0.011	-0.011	0.000	0.000	0.000
47	A	74	SER	0	0.012	0.002	28.930	-0.008	-0.008	0.000	0.000	0.000
48	A	75	HIS	0	0.006	0.007	21.743	0.009	0.009	0.000	0.000	0.000
49	A	76	THR	0	0.034	-0.009	24.005	-0.016	-0.016	0.000	0.000	0.000
50	A	77	GLN	0	-0.015	0.003	25.012	-0.012	-0.012	0.000	0.000	0.000
51	A	78	ARG	1	0.955	0.970	25.445	0.128	0.128	0.000	0.000	0.000
52	A	79	THR	0	-0.029	-0.015	19.949	-0.014	-0.014	0.000	0.000	0.000
53	A	80	LEU	0	-0.004	-0.019	21.572	-0.020	-0.020	0.000	0.000	0.000
54	A	81	ASP	-1	-0.874	-0.921	23.412	-0.136	-0.136	0.000	0.000	0.000
55	A	82	MET	0	-0.014	-0.005	21.010	0.001	0.001	0.000	0.000	0.000
56	A	83	ALA	0	-0.018	-0.007	19.247	-0.021	-0.021	0.000	0.000	0.000
57	A	84	ASP	-1	-0.860	-0.930	20.198	-0.164	-0.164	0.000	0.000	0.000
58	A	85	MET	0	-0.115	-0.072	22.961	0.008	0.008	0.000	0.000	0.000
59	A	86	GLN	0	-0.014	-0.025	17.070	0.011	0.011	0.000	0.000	0.000
60	A	87	HIS	0	0.047	0.035	19.135	-0.020	-0.020	0.000	0.000	0.000
61	A	88	ARG	1	0.930	0.961	20.121	0.152	0.152	0.000	0.000	0.000
62	A	89	TYR	0	0.002	0.014	19.154	0.021	0.021	0.000	0.000	0.000
63	A	90	MET	0	-0.041	-0.005	13.856	0.000	0.000	0.000	0.000	0.000
64	A	91	THR	0	-0.097	-0.060	19.315	0.017	0.017	0.000	0.000	0.000
65	A	92	GLY	0	0.034	0.033	21.637	0.016	0.016	0.000	0.000	0.000
66	A	93	ALA	0	-0.075	-0.027	24.347	0.012	0.012	0.000	0.000	0.000
67	A	94	SER	0	-0.030	-0.032	25.489	0.009	0.009	0.000	0.000	0.000
68	A	95	GLY	0	0.055	0.031	25.324	-0.009	-0.009	0.000	0.000	0.000
69	A	96	ILE	0	-0.051	-0.023	25.905	0.001	0.001	0.000	0.000	0.000
70	A	97	ASN	0	0.033	0.003	20.268	-0.031	-0.031	0.000	0.000	0.000
71	A	98	PRO	0	-0.027	-0.017	19.784	0.011	0.011	0.000	0.000	0.000
72	A	99	GLY	0	-0.009	-0.001	20.998	0.010	0.010	0.000	0.000	0.000
73	A	100	MET	0	-0.008	0.030	16.715	0.010	0.010	0.000	0.000	0.000
74	A	101	LEU	0	-0.030	-0.036	12.267	-0.002	-0.002	0.000	0.000	0.000
75	A	102	PRO	0	0.077	0.025	11.876	-0.017	-0.017	0.000	0.000	0.000
76	A	103	HIS	1	0.941	0.954	8.373	1.158	1.158	0.000	0.000	0.000
77	A	104	GLU	-1	-0.836	-0.913	10.385	-0.487	-0.487	0.000	0.000	0.000
78	A	105	ASN	0	0.072	0.036	13.248	0.028	0.028	0.000	0.000	0.000
79	A	106	VAL	0	-0.052	-0.029	9.882	0.057	0.057	0.000	0.000	0.000
80	A	107	ASP	-1	-0.889	-0.948	9.938	-0.924	-0.924	0.000	0.000	0.000
81	A	108	ASP	-1	-0.904	-0.934	12.712	-0.272	-0.272	0.000	0.000	0.000
82	A	109	MET	0	-0.093	-0.052	15.720	0.064	0.064	0.000	0.000	0.000
83	A	110	ARG	1	0.925	0.947	9.451	0.525	0.525	0.000	0.000	0.000
84	A	111	SER	0	0.012	0.016	15.638	0.037	0.037	0.000	0.000	0.000
85	A	112	ALA	0	0.000	0.005	17.221	0.031	0.031	0.000	0.000	0.000
86	A	113	ILE	0	-0.041	-0.020	17.438	0.025	0.025	0.000	0.000	0.000
87	A	114	THR	0	0.010	0.006	18.378	0.020	0.020	0.000	0.000	0.000
88	A	115	ASP	-1	-0.826	-0.908	20.847	-0.144	-0.144	0.000	0.000	0.000
89	A	116	TRP	0	-0.049	-0.031	23.540	0.025	0.025	0.000	0.000	0.000
90	A	117	SER	0	-0.075	-0.047	23.120	0.010	0.010	0.000	0.000	0.000
91	A	118	ASP	-1	-0.818	-0.887	23.714	-0.085	-0.085	0.000	0.000	0.000
92	A	119	MET	0	-0.121	-0.045	26.528	0.011	0.011	0.000	0.000	0.000
93	A	120	ARG	1	0.936	0.972	25.069	0.088	0.088	0.000	0.000	0.000
94	A	121	GLU	-1	-0.884	-0.915	27.541	-0.044	-0.044	0.000	0.000	0.000
95	A	122	ALA	0	-0.064	-0.055	30.343	0.005	0.005	0.000	0.000	0.000
96	A	123	LEU	0	-0.076	-0.043	32.115	0.004	0.004	0.000	0.000	0.000
97	A	124	GLN	0	0.074	0.044	33.925	0.001	0.001	0.000	0.000	0.000
98	A	125	HIS	0	-0.039	-0.011	34.084	0.002	0.002	0.000	0.000	0.000
99	A	126	ALA	0	-0.049	-0.034	36.023	0.002	0.002	0.000	0.000	0.000
100	A	127	MET	0	-0.047	-0.004	38.091	0.001	0.001	0.000	0.000	0.000
101	A	128	GLY	0	-0.015	0.021	39.376	0.002	0.002	0.000	0.000	0.000
102	A	129	ILE	0	-0.065	-0.036	41.048	0.001	0.001	0.000	0.000	0.000
103	A	130	NME	0	-0.008	0.001	43.520	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ACE )