FMO DATABASE

FMODB ID: 14YZZ

Calculation Name: 2PQA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PQA

Chain ID: A

ChEMBL ID:

UniProt ID: P15927

Base Structure: X-ray

Registration Date: 2023-03-13

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	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1113669.631845
FMO2-HF: Nuclear repulsion	1061860.918634
FMO2-HF: Total energy	-51808.713211
FMO2-MP2: Total energy	-51958.196745

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:42:ARG)

Summations of interaction energy for fragment #1(A:42:ARG)

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.
-73.611	-72.103	-0.012	-0.754	-0.743	0.001

Interaction energy analysis for fragmet #1(A:42:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.970 / q_NPA : 0.961

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	44	GLN	0	0.037	0.005	3.856	0.636	2.144	-0.012	-0.754	-0.743	0.001
4	A	45	HIS	0	-0.068	-0.032	6.105	1.543	1.543	0.000	0.000	0.000	0.000
5	A	46	ILE	0	0.036	0.032	7.647	-0.126	-0.126	0.000	0.000	0.000	0.000
6	A	47	VAL	0	-0.001	0.004	10.904	0.524	0.524	0.000	0.000	0.000	0.000
7	A	48	PRO	0	0.007	0.027	13.309	0.185	0.185	0.000	0.000	0.000	0.000
8	A	49	CYS	0	-0.075	-0.052	16.202	-0.400	-0.400	0.000	0.000	0.000	0.000
9	A	50	THR	0	0.042	0.023	19.152	0.525	0.525	0.000	0.000	0.000	0.000
10	A	51	ILE	0	0.036	-0.019	21.502	-0.623	-0.623	0.000	0.000	0.000	0.000
11	A	52	SER	0	-0.002	-0.001	22.954	-0.383	-0.383	0.000	0.000	0.000	0.000
12	A	53	GLN	0	0.056	0.031	19.164	-0.189	-0.189	0.000	0.000	0.000	0.000
13	A	54	LEU	0	0.024	0.016	17.362	-0.712	-0.712	0.000	0.000	0.000	0.000
14	A	55	LEU	0	-0.064	-0.045	19.706	-0.389	-0.389	0.000	0.000	0.000	0.000
15	A	56	SER	0	-0.076	-0.035	20.362	-0.189	-0.189	0.000	0.000	0.000	0.000
16	A	57	ALA	0	0.006	0.025	16.349	-0.265	-0.265	0.000	0.000	0.000	0.000
17	A	58	THR	0	-0.002	0.002	17.550	0.277	0.277	0.000	0.000	0.000	0.000
18	A	59	LEU	0	-0.010	-0.008	15.836	-0.884	-0.884	0.000	0.000	0.000	0.000
19	A	60	VAL	0	-0.038	-0.020	14.697	1.132	1.132	0.000	0.000	0.000	0.000
20	A	61	ASP	-1	-0.892	-0.931	13.140	-21.686	-21.686	0.000	0.000	0.000	0.000
21	A	62	GLU	-1	-0.961	-1.001	12.839	-21.388	-21.388	0.000	0.000	0.000	0.000
22	A	63	VAL	0	-0.028	-0.001	9.876	-0.964	-0.964	0.000	0.000	0.000	0.000
23	A	64	PHE	0	-0.062	-0.037	12.145	1.865	1.865	0.000	0.000	0.000	0.000
24	A	65	ARG	1	0.959	0.976	10.130	24.948	24.948	0.000	0.000	0.000	0.000
25	A	66	ILE	0	0.024	0.011	13.290	1.711	1.711	0.000	0.000	0.000	0.000
26	A	67	GLY	0	0.029	0.023	14.071	-0.683	-0.683	0.000	0.000	0.000	0.000
27	A	68	ASN	0	-0.039	-0.040	12.222	-0.348	-0.348	0.000	0.000	0.000	0.000
28	A	69	VAL	0	-0.015	-0.002	8.815	-2.703	-2.703	0.000	0.000	0.000	0.000
29	A	70	GLU	-1	-0.937	-0.966	6.757	-37.270	-37.270	0.000	0.000	0.000	0.000
30	A	71	ILE	0	-0.005	0.001	8.229	-0.918	-0.918	0.000	0.000	0.000	0.000
31	A	72	SER	0	0.010	0.002	8.897	0.772	0.772	0.000	0.000	0.000	0.000
32	A	73	GLN	0	-0.009	-0.022	9.298	3.091	3.091	0.000	0.000	0.000	0.000
33	A	74	VAL	0	0.013	0.010	11.979	-0.317	-0.317	0.000	0.000	0.000	0.000
34	A	75	THR	0	0.000	-0.013	15.024	0.356	0.356	0.000	0.000	0.000	0.000
35	A	76	ILE	0	-0.047	0.002	18.080	-0.158	-0.158	0.000	0.000	0.000	0.000
36	A	77	VAL	0	-0.007	-0.006	21.484	0.124	0.124	0.000	0.000	0.000	0.000
37	A	78	GLY	0	0.017	0.002	24.891	0.053	0.053	0.000	0.000	0.000	0.000
38	A	79	ILE	0	-0.020	0.000	28.109	0.048	0.048	0.000	0.000	0.000	0.000
39	A	80	ILE	0	0.004	0.010	29.704	-0.155	-0.155	0.000	0.000	0.000	0.000
40	A	81	ARG	1	0.836	0.912	31.944	8.743	8.743	0.000	0.000	0.000	0.000
41	A	82	HIS	0	-0.004	-0.010	33.301	0.335	0.335	0.000	0.000	0.000	0.000
42	A	83	ALA	0	0.045	0.009	32.741	-0.332	-0.332	0.000	0.000	0.000	0.000
43	A	84	GLU	-1	-0.991	-0.980	33.004	-8.674	-8.674	0.000	0.000	0.000	0.000
44	A	85	LYS	1	0.972	0.976	32.949	7.535	7.535	0.000	0.000	0.000	0.000
45	A	86	ALA	0	0.052	0.034	31.273	0.184	0.184	0.000	0.000	0.000	0.000
46	A	87	PRO	0	-0.041	-0.033	32.571	0.038	0.038	0.000	0.000	0.000	0.000
47	A	88	THR	0	-0.023	-0.019	28.249	0.008	0.008	0.000	0.000	0.000	0.000
48	A	89	ASN	0	-0.030	-0.001	25.845	0.002	0.002	0.000	0.000	0.000	0.000
49	A	90	ILE	0	0.036	0.029	28.523	0.356	0.356	0.000	0.000	0.000	0.000
50	A	91	VAL	0	-0.010	-0.002	28.074	-0.522	-0.522	0.000	0.000	0.000	0.000
51	A	92	TYR	0	0.058	0.041	27.329	0.487	0.487	0.000	0.000	0.000	0.000
52	A	93	LYS	1	0.919	0.961	28.425	8.981	8.981	0.000	0.000	0.000	0.000
53	A	94	ILE	0	0.014	0.004	25.674	0.255	0.255	0.000	0.000	0.000	0.000
54	A	95	ASP	-1	-0.834	-0.923	27.925	-9.387	-9.387	0.000	0.000	0.000	0.000
55	A	96	ASP	-1	-0.667	-0.811	25.210	-11.039	-11.039	0.000	0.000	0.000	0.000
56	A	97	MET	0	0.011	-0.008	28.521	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	98	THR	0	-0.126	-0.054	26.336	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	99	ALA	0	-0.007	-0.018	27.586	-0.126	-0.126	0.000	0.000	0.000	0.000
59	A	100	ALA	0	0.000	0.015	29.473	0.248	0.248	0.000	0.000	0.000	0.000
60	A	101	PRO	0	0.012	-0.005	28.740	-0.287	-0.287	0.000	0.000	0.000	0.000
61	A	102	MET	0	-0.036	0.009	22.065	-0.204	-0.204	0.000	0.000	0.000	0.000
62	A	103	ASP	-1	-0.903	-0.962	26.114	-10.237	-10.237	0.000	0.000	0.000	0.000
63	A	104	VAL	0	-0.013	-0.016	22.755	-0.638	-0.638	0.000	0.000	0.000	0.000
64	A	105	ARG	1	0.888	0.940	23.302	12.337	12.337	0.000	0.000	0.000	0.000
65	A	106	GLN	0	0.080	0.034	23.399	-0.940	-0.940	0.000	0.000	0.000	0.000
66	A	107	TRP	0	-0.032	-0.023	21.900	0.044	0.044	0.000	0.000	0.000	0.000
67	A	108	VAL	0	-0.023	-0.015	26.600	-0.124	-0.124	0.000	0.000	0.000	0.000
68	A	109	ASP	-1	-0.856	-0.925	29.402	-9.174	-9.174	0.000	0.000	0.000	0.000
69	A	110	THR	0	-0.115	-0.100	31.294	0.077	0.077	0.000	0.000	0.000	0.000
70	A	111	ASP	-1	-1.000	-1.004	34.514	-7.865	-7.865	0.000	0.000	0.000	0.000
71	A	112	ASP	-1	-0.790	-0.849	32.744	-8.695	-8.695	0.000	0.000	0.000	0.000
72	A	113	THR	0	-0.213	-0.146	32.722	0.166	0.166	0.000	0.000	0.000	0.000
73	A	114	SER	0	-0.234	-0.166	29.096	0.015	0.015	0.000	0.000	0.000	0.000
74	A	115	SER	-1	-0.596	-0.696	28.199	-10.014	-10.014	0.000	0.000	0.000	0.000
75	A	116	GLU	-1	-0.918	-0.931	28.751	-9.658	-9.658	0.000	0.000	0.000	0.000
76	A	117	ASN	0	0.061	0.027	32.205	0.449	0.449	0.000	0.000	0.000	0.000
77	A	118	THR	0	-0.141	-0.114	32.490	0.228	0.228	0.000	0.000	0.000	0.000
78	A	119	VAL	0	-0.099	-0.040	32.941	-0.175	-0.175	0.000	0.000	0.000	0.000
79	A	120	VAL	0	0.018	0.016	30.097	0.206	0.206	0.000	0.000	0.000	0.000
80	A	121	PRO	0	0.023	0.012	33.268	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	122	PRO	0	-0.010	-0.019	34.883	-0.194	-0.194	0.000	0.000	0.000	0.000
82	A	123	GLU	-1	-0.951	-0.977	35.574	-7.337	-7.337	0.000	0.000	0.000	0.000
83	A	124	THR	0	-0.010	-0.010	32.264	0.096	0.096	0.000	0.000	0.000	0.000
84	A	125	TYR	0	0.017	0.002	29.527	-0.165	-0.165	0.000	0.000	0.000	0.000
85	A	126	VAL	0	-0.006	0.001	26.215	0.037	0.037	0.000	0.000	0.000	0.000
86	A	127	LYS	1	0.996	1.003	19.784	12.163	12.163	0.000	0.000	0.000	0.000
87	A	128	VAL	0	-0.016	-0.015	20.554	0.053	0.053	0.000	0.000	0.000	0.000
88	A	129	ALA	0	-0.011	0.002	16.983	-0.484	-0.484	0.000	0.000	0.000	0.000
89	A	130	GLY	0	0.072	0.017	16.969	0.458	0.458	0.000	0.000	0.000	0.000
90	A	131	HIS	0	-0.051	-0.013	12.029	-1.195	-1.195	0.000	0.000	0.000	0.000
91	A	132	LEU	0	0.021	0.016	14.413	1.057	1.057	0.000	0.000	0.000	0.000
92	A	133	ARG	1	0.887	0.945	14.590	16.642	16.642	0.000	0.000	0.000	0.000
93	A	134	SER	0	0.048	0.004	18.230	0.692	0.692	0.000	0.000	0.000	0.000
94	A	135	PHE	0	-0.002	0.014	20.088	-0.359	-0.359	0.000	0.000	0.000	0.000
95	A	136	GLN	0	-0.004	-0.009	23.641	0.429	0.429	0.000	0.000	0.000	0.000
96	A	137	ASN	0	-0.010	-0.011	24.193	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	138	LYS	1	0.942	1.002	25.109	10.818	10.818	0.000	0.000	0.000	0.000
98	A	139	LYS	1	0.877	0.930	19.222	14.463	14.463	0.000	0.000	0.000	0.000
99	A	140	SER	0	-0.057	-0.015	21.071	0.695	0.695	0.000	0.000	0.000	0.000
100	A	141	LEU	0	0.055	0.019	17.909	-0.821	-0.821	0.000	0.000	0.000	0.000
101	A	142	VAL	0	-0.045	-0.018	18.170	0.653	0.653	0.000	0.000	0.000	0.000
102	A	143	ALA	0	0.010	0.012	18.364	-0.820	-0.820	0.000	0.000	0.000	0.000
103	A	144	PHE	0	-0.019	-0.020	16.104	-0.128	-0.128	0.000	0.000	0.000	0.000
104	A	145	LYS	1	0.965	0.977	18.223	13.607	13.607	0.000	0.000	0.000	0.000
105	A	146	ILE	0	0.013	0.007	22.010	-0.292	-0.292	0.000	0.000	0.000	0.000
106	A	147	MET	0	-0.019	0.000	21.208	0.161	0.161	0.000	0.000	0.000	0.000
107	A	148	PRO	0	0.039	0.013	26.247	-0.156	-0.156	0.000	0.000	0.000	0.000
108	A	149	LEU	0	-0.044	-0.014	26.197	-0.052	-0.052	0.000	0.000	0.000	0.000
109	A	150	GLU	-1	-0.887	-0.939	29.801	-8.119	-8.119	0.000	0.000	0.000	0.000
110	A	151	ASP	-1	-0.854	-0.925	30.330	-8.270	-8.270	0.000	0.000	0.000	0.000
111	A	152	MET	0	-0.015	-0.014	30.170	-0.333	-0.333	0.000	0.000	0.000	0.000
112	A	153	ASN	0	-0.004	-0.006	30.545	-0.097	-0.097	0.000	0.000	0.000	0.000
113	A	154	GLU	-1	-0.917	-0.970	25.983	-10.334	-10.334	0.000	0.000	0.000	0.000
114	A	155	PHE	0	-0.027	-0.012	25.736	-0.434	-0.434	0.000	0.000	0.000	0.000
115	A	156	THR	0	-0.015	-0.012	26.907	-0.220	-0.220	0.000	0.000	0.000	0.000
116	A	157	THR	0	-0.031	-0.008	23.349	-0.158	-0.158	0.000	0.000	0.000	0.000
117	A	158	HIS	0	0.060	0.026	20.743	-0.755	-0.755	0.000	0.000	0.000	0.000
118	A	159	ILE	0	-0.023	0.008	22.254	-0.478	-0.478	0.000	0.000	0.000	0.000
119	A	160	LEU	0	-0.004	-0.002	23.518	-0.291	-0.291	0.000	0.000	0.000	0.000
120	A	161	GLU	-1	-0.909	-0.961	19.031	-12.665	-12.665	0.000	0.000	0.000	0.000
121	A	162	VAL	0	-0.049	-0.013	18.737	-0.678	-0.678	0.000	0.000	0.000	0.000
122	A	163	ILE	0	0.001	-0.009	19.338	-0.523	-0.523	0.000	0.000	0.000	0.000
123	A	164	ASN	0	0.014	-0.011	17.956	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	165	ALA	0	-0.001	0.005	14.892	-0.532	-0.532	0.000	0.000	0.000	0.000
125	A	166	HIS	0	-0.009	-0.026	15.358	-0.945	-0.945	0.000	0.000	0.000	0.000
126	A	167	MET	0	-0.059	-0.023	17.572	0.002	0.002	0.000	0.000	0.000	0.000
127	A	168	VAL	0	-0.036	-0.018	13.097	-0.256	-0.256	0.000	0.000	0.000	0.000
128	A	169	LEU	0	-0.006	-0.011	11.429	-0.640	-0.640	0.000	0.000	0.000	0.000
129	A	170	SER	0	-0.045	0.002	14.187	-0.487	-0.487	0.000	0.000	0.000	0.000
130	A	171	LYS	1	0.931	0.963	17.055	13.693	13.693	0.000	0.000	0.000	0.000
131	A	172	ALA	0	-0.051	-0.005	12.329	-0.646	-0.646	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:ARG)