FMO DATABASE

FMODB ID: YZYQ2

Calculation Name: 2P23-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P23

Chain ID: A

ChEMBL ID:

UniProt ID: O95750

Base Structure: X-ray

Registration Date: 2023-06-21

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	135
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1250984.470413
FMO2-HF: Nuclear repulsion	1196325.236148
FMO2-HF: Total energy	-54659.234264
FMO2-MP2: Total energy	-54815.334701

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:40:ASP)

Summations of interaction energy for fragment #1(A:40:ASP)

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.
-43.488	-41.362	0.129	-1.004	-1.252	0.004

Interaction energy analysis for fragmet #1(A:40:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.927 / q_NPA : -0.971

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	42	ILE	0	0.011	0.026	3.778	-1.095	0.400	-0.005	-0.779	-0.711	0.003
4	A	43	ARG	1	0.796	0.863	5.762	-34.394	-34.394	0.000	0.000	0.000	0.000
5	A	44	LEU	0	0.045	0.045	8.477	-1.140	-1.140	0.000	0.000	0.000	0.000
6	A	45	ARG	1	0.866	0.917	10.078	-23.438	-23.438	0.000	0.000	0.000	0.000
7	A	46	HIS	0	0.088	0.072	14.146	-0.840	-0.840	0.000	0.000	0.000	0.000
8	A	47	LEU	0	-0.004	0.012	14.250	0.105	0.105	0.000	0.000	0.000	0.000
9	A	48	TYR	0	0.006	0.008	17.810	-0.848	-0.848	0.000	0.000	0.000	0.000
10	A	49	THR	0	0.034	-0.016	20.677	0.134	0.134	0.000	0.000	0.000	0.000
11	A	50	SER	0	0.003	-0.004	23.279	-0.482	-0.482	0.000	0.000	0.000	0.000
12	A	51	GLY	0	0.005	0.009	27.015	0.095	0.095	0.000	0.000	0.000	0.000
13	A	52	PRO	0	0.013	-0.006	30.153	0.066	0.066	0.000	0.000	0.000	0.000
14	A	53	HIS	0	0.027	0.011	32.037	0.080	0.080	0.000	0.000	0.000	0.000
15	A	54	GLY	0	0.021	0.029	30.485	-0.112	-0.112	0.000	0.000	0.000	0.000
16	A	55	LEU	0	-0.004	-0.014	31.093	0.160	0.160	0.000	0.000	0.000	0.000
17	A	56	SER	0	-0.085	-0.035	30.164	-0.167	-0.167	0.000	0.000	0.000	0.000
18	A	57	SER	0	0.019	0.032	27.231	0.397	0.397	0.000	0.000	0.000	0.000
19	A	58	CYS	0	-0.068	-0.028	25.575	-0.154	-0.154	0.000	0.000	0.000	0.000
20	A	59	PHE	0	0.059	0.035	20.899	0.477	0.477	0.000	0.000	0.000	0.000
21	A	60	LEU	0	-0.010	0.000	19.088	-0.517	-0.517	0.000	0.000	0.000	0.000
22	A	61	ARG	1	0.867	0.910	21.022	-10.210	-10.210	0.000	0.000	0.000	0.000
23	A	62	ILE	0	0.007	0.012	18.545	-0.367	-0.367	0.000	0.000	0.000	0.000
24	A	63	ARG	1	0.813	0.886	22.840	-9.855	-9.855	0.000	0.000	0.000	0.000
25	A	64	ALA	0	0.072	0.022	25.307	0.218	0.218	0.000	0.000	0.000	0.000
26	A	65	ASP	-1	-0.810	-0.884	26.909	9.917	9.917	0.000	0.000	0.000	0.000
27	A	66	GLY	0	-0.011	-0.011	25.323	-0.162	-0.162	0.000	0.000	0.000	0.000
28	A	67	VAL	0	-0.033	0.000	25.824	0.230	0.230	0.000	0.000	0.000	0.000
29	A	68	VAL	0	0.008	0.008	22.587	0.253	0.253	0.000	0.000	0.000	0.000
30	A	69	ASP	-1	-0.841	-0.884	25.437	10.150	10.150	0.000	0.000	0.000	0.000
31	A	70	CYS	0	-0.001	-0.008	25.434	0.384	0.384	0.000	0.000	0.000	0.000
32	A	71	ALA	0	-0.012	0.010	25.034	-0.433	-0.433	0.000	0.000	0.000	0.000
33	A	72	ARG	1	0.934	0.933	26.691	-9.397	-9.397	0.000	0.000	0.000	0.000
34	A	73	GLY	0	0.024	0.007	26.143	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	74	GLN	0	-0.005	0.008	19.622	-0.085	-0.085	0.000	0.000	0.000	0.000
36	A	75	SER	0	-0.002	-0.001	22.982	-0.506	-0.506	0.000	0.000	0.000	0.000
37	A	76	ALA	0	0.078	0.020	22.327	0.509	0.509	0.000	0.000	0.000	0.000
38	A	77	HIS	0	0.000	-0.014	22.005	0.399	0.399	0.000	0.000	0.000	0.000
39	A	78	SER	0	-0.028	-0.030	21.155	-0.059	-0.059	0.000	0.000	0.000	0.000
40	A	79	LEU	0	-0.003	0.032	16.331	0.547	0.547	0.000	0.000	0.000	0.000
41	A	80	LEU	0	-0.027	-0.025	14.966	-0.158	-0.158	0.000	0.000	0.000	0.000
42	A	81	GLU	-1	-0.765	-0.872	10.616	21.668	21.668	0.000	0.000	0.000	0.000
43	A	82	ILE	0	-0.042	-0.035	8.448	-0.644	-0.644	0.000	0.000	0.000	0.000
44	A	83	LYS	1	0.907	0.933	5.740	-21.979	-21.979	0.000	0.000	0.000	0.000
45	A	84	ALA	0	0.042	0.031	2.742	-2.987	-2.400	0.135	-0.222	-0.501	0.001
46	A	85	VAL	0	-0.032	-0.022	4.815	-0.280	-0.236	-0.001	-0.003	-0.040	0.000
47	A	86	ALA	0	0.030	0.011	6.879	-0.728	-0.728	0.000	0.000	0.000	0.000
48	A	87	LEU	0	0.015	-0.003	6.625	2.265	2.265	0.000	0.000	0.000	0.000
49	A	88	ARG	1	0.855	0.943	6.294	-17.284	-17.284	0.000	0.000	0.000	0.000
50	A	89	THR	0	-0.015	-0.014	8.388	-2.106	-2.106	0.000	0.000	0.000	0.000
51	A	90	VAL	0	-0.030	-0.022	6.787	2.840	2.840	0.000	0.000	0.000	0.000
52	A	91	ALA	0	0.034	0.030	9.074	-2.466	-2.466	0.000	0.000	0.000	0.000
53	A	92	ILE	0	-0.010	-0.010	10.564	0.967	0.967	0.000	0.000	0.000	0.000
54	A	93	LYS	1	0.861	0.934	13.217	-19.735	-19.735	0.000	0.000	0.000	0.000
55	A	94	GLY	0	0.015	0.013	15.143	0.418	0.418	0.000	0.000	0.000	0.000
56	A	95	VAL	0	0.006	-0.004	15.649	-0.265	-0.265	0.000	0.000	0.000	0.000
57	A	96	HIS	0	0.007	0.009	18.045	-0.224	-0.224	0.000	0.000	0.000	0.000
58	A	97	SER	0	-0.050	-0.041	21.615	-0.178	-0.178	0.000	0.000	0.000	0.000
59	A	98	VAL	0	0.000	0.001	18.455	-0.250	-0.250	0.000	0.000	0.000	0.000
60	A	99	ARG	1	0.811	0.923	19.821	-11.464	-11.464	0.000	0.000	0.000	0.000
61	A	100	TYR	0	0.011	-0.002	13.371	0.987	0.987	0.000	0.000	0.000	0.000
62	A	101	LEU	0	-0.006	-0.014	16.643	-0.946	-0.946	0.000	0.000	0.000	0.000
63	A	102	CYS	0	-0.118	-0.046	15.992	0.134	0.134	0.000	0.000	0.000	0.000
64	A	103	MET	0	-0.056	-0.019	19.917	-0.539	-0.539	0.000	0.000	0.000	0.000
65	A	104	GLY	0	0.072	0.038	22.192	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	105	ALA	0	0.019	-0.004	25.638	0.082	0.082	0.000	0.000	0.000	0.000
67	A	106	ASP	-1	-0.925	-0.961	28.861	9.517	9.517	0.000	0.000	0.000	0.000
68	A	107	GLY	0	0.073	0.009	24.859	0.061	0.061	0.000	0.000	0.000	0.000
69	A	108	LYS	1	0.860	0.933	24.911	-9.501	-9.501	0.000	0.000	0.000	0.000
70	A	109	MET	0	-0.004	0.022	19.874	0.120	0.120	0.000	0.000	0.000	0.000
71	A	110	GLN	0	-0.052	-0.034	22.991	-0.579	-0.579	0.000	0.000	0.000	0.000
72	A	111	GLY	0	0.055	0.024	21.433	0.597	0.597	0.000	0.000	0.000	0.000
73	A	112	LEU	0	-0.004	-0.004	20.963	-0.727	-0.727	0.000	0.000	0.000	0.000
74	A	113	LEU	0	0.033	0.003	20.377	0.524	0.524	0.000	0.000	0.000	0.000
75	A	114	GLN	0	-0.037	-0.017	20.141	0.372	0.372	0.000	0.000	0.000	0.000
76	A	115	TYR	0	0.031	0.017	12.500	-0.068	-0.068	0.000	0.000	0.000	0.000
77	A	116	SER	0	0.056	0.015	17.495	-0.173	-0.173	0.000	0.000	0.000	0.000
78	A	117	GLU	-1	-0.917	-0.964	13.059	19.397	19.397	0.000	0.000	0.000	0.000
79	A	118	GLU	-1	-0.844	-0.907	15.787	13.009	13.009	0.000	0.000	0.000	0.000
80	A	119	ASP	-1	-0.825	-0.891	18.717	12.462	12.462	0.000	0.000	0.000	0.000
81	A	121	ALA	0	0.037	0.048	12.416	0.990	0.990	0.000	0.000	0.000	0.000
82	A	122	PHE	0	-0.050	-0.043	12.810	-1.238	-1.238	0.000	0.000	0.000	0.000
83	A	123	GLU	-1	-0.783	-0.848	11.811	24.429	24.429	0.000	0.000	0.000	0.000
84	A	124	GLU	-1	-0.760	-0.842	8.576	26.939	26.939	0.000	0.000	0.000	0.000
85	A	125	GLU	-1	-0.831	-0.908	11.681	17.791	17.791	0.000	0.000	0.000	0.000
86	A	126	ILE	0	0.022	0.027	13.954	-0.841	-0.841	0.000	0.000	0.000	0.000
87	A	127	ARG	1	0.853	0.918	15.568	-15.808	-15.808	0.000	0.000	0.000	0.000
88	A	128	PRO	0	0.025	-0.006	19.390	0.278	0.278	0.000	0.000	0.000	0.000
89	A	129	ASP	-1	-0.830	-0.895	21.537	13.855	13.855	0.000	0.000	0.000	0.000
90	A	130	GLY	0	0.009	0.005	18.335	-0.158	-0.158	0.000	0.000	0.000	0.000
91	A	131	TYR	0	-0.083	-0.026	17.313	0.693	0.693	0.000	0.000	0.000	0.000
92	A	132	ASN	0	-0.009	-0.017	11.984	-0.075	-0.075	0.000	0.000	0.000	0.000
93	A	133	VAL	0	-0.028	-0.007	16.091	-1.094	-1.094	0.000	0.000	0.000	0.000
94	A	134	TYR	0	-0.021	-0.032	11.367	0.151	0.151	0.000	0.000	0.000	0.000
95	A	135	ARG	1	0.865	0.921	15.716	-16.394	-16.394	0.000	0.000	0.000	0.000
96	A	136	SER	0	0.061	0.047	16.353	0.685	0.685	0.000	0.000	0.000	0.000
97	A	137	GLU	-1	-0.895	-0.957	17.019	16.040	16.040	0.000	0.000	0.000	0.000
98	A	138	LYS	1	0.786	0.869	19.763	-13.114	-13.114	0.000	0.000	0.000	0.000
99	A	139	HIS	0	-0.047	-0.052	21.649	-0.959	-0.959	0.000	0.000	0.000	0.000
100	A	140	ARG	1	0.890	0.964	22.629	-11.669	-11.669	0.000	0.000	0.000	0.000
101	A	141	LEU	0	-0.005	0.001	22.394	-0.510	-0.510	0.000	0.000	0.000	0.000
102	A	142	PRO	0	-0.008	-0.001	19.945	0.608	0.608	0.000	0.000	0.000	0.000
103	A	143	VAL	0	0.039	0.005	17.342	-0.720	-0.720	0.000	0.000	0.000	0.000
104	A	144	SER	0	-0.011	-0.023	20.347	-0.211	-0.211	0.000	0.000	0.000	0.000
105	A	145	LEU	0	0.004	-0.008	23.137	-0.175	-0.175	0.000	0.000	0.000	0.000
106	A	146	SER	0	-0.020	-0.004	25.771	-0.576	-0.576	0.000	0.000	0.000	0.000
107	A	147	SER	0	0.010	-0.023	28.711	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	148	ALA	0	0.050	0.005	31.823	0.067	0.067	0.000	0.000	0.000	0.000
109	A	149	LYS	1	0.976	0.976	33.508	-7.694	-7.694	0.000	0.000	0.000	0.000
110	A	150	GLN	0	0.051	0.041	31.674	0.006	0.006	0.000	0.000	0.000	0.000
111	A	151	ARG	1	0.865	0.938	25.756	-10.935	-10.935	0.000	0.000	0.000	0.000
112	A	152	GLN	0	0.003	0.015	31.228	0.059	0.059	0.000	0.000	0.000	0.000
113	A	153	LEU	0	-0.008	-0.024	31.729	-0.130	-0.130	0.000	0.000	0.000	0.000
114	A	154	TYR	0	0.046	0.027	24.984	0.067	0.067	0.000	0.000	0.000	0.000
115	A	155	LYS	1	0.911	0.953	30.189	-9.386	-9.386	0.000	0.000	0.000	0.000
116	A	156	ASN	0	-0.008	0.010	32.935	-0.140	-0.140	0.000	0.000	0.000	0.000
117	A	157	ARG	1	0.893	0.938	32.956	-8.734	-8.734	0.000	0.000	0.000	0.000
118	A	158	GLY	0	0.018	0.029	30.231	0.073	0.073	0.000	0.000	0.000	0.000
119	A	159	PHE	0	-0.011	-0.006	27.241	0.339	0.339	0.000	0.000	0.000	0.000
120	A	160	LEU	0	0.036	0.018	25.025	-0.361	-0.361	0.000	0.000	0.000	0.000
121	A	161	PRO	0	-0.019	0.013	26.263	0.343	0.343	0.000	0.000	0.000	0.000
122	A	162	LEU	0	-0.008	0.012	25.260	0.087	0.087	0.000	0.000	0.000	0.000
123	A	163	SER	0	0.025	-0.015	22.156	0.277	0.277	0.000	0.000	0.000	0.000
124	A	164	HIS	0	-0.049	-0.019	20.280	0.606	0.606	0.000	0.000	0.000	0.000
125	A	165	PHE	0	-0.008	-0.013	17.375	-0.689	-0.689	0.000	0.000	0.000	0.000
126	A	166	LEU	0	0.070	0.050	16.482	0.967	0.967	0.000	0.000	0.000	0.000
127	A	167	PRO	0	-0.014	-0.021	12.356	-0.607	-0.607	0.000	0.000	0.000	0.000
128	A	168	MET	0	-0.022	-0.005	14.782	0.280	0.280	0.000	0.000	0.000	0.000
129	A	169	LEU	0	0.031	0.004	13.274	0.586	0.586	0.000	0.000	0.000	0.000
130	A	170	PRO	0	0.002	0.007	15.311	-0.836	-0.836	0.000	0.000	0.000	0.000
131	A	171	MET	0	-0.046	-0.031	18.280	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	172	VAL	0	-0.012	-0.002	20.634	-0.527	-0.527	0.000	0.000	0.000	0.000
133	A	173	PRO	0	-0.035	-0.020	18.365	0.500	0.500	0.000	0.000	0.000	0.000
134	A	174	GLU	-1	-0.878	-0.937	17.281	13.896	13.896	0.000	0.000	0.000	0.000
135	A	175	GLU	-1	-1.019	-1.002	14.532	17.613	17.613	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:ASP)