FMO DATABASE

FMODB ID: MNRQZ

Calculation Name: 1ORS-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ORS

Chain ID: C

ChEMBL ID:

UniProt ID: P01869

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptAll
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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1059932.74221
FMO2-HF: Nuclear repulsion	1010127.625959
FMO2-HF: Total energy	-49805.116251
FMO2-MP2: Total energy	-49954.230861

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(C:20:ASP)

Summations of interaction energy for fragment #1(C:20: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.
-26.521	-24.478	-0.014	-0.827	-1.203	0.002

Interaction energy analysis for fragmet #1(C:20:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.951 / q_NPA : -0.989

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	C	22	MET	0	-0.001	0.021	3.876	-2.940	-0.953	-0.013	-0.824	-1.151	0.002
4	C	23	GLU	-1	-0.857	-0.914	5.458	23.782	23.838	-0.001	-0.003	-0.052	0.000
5	C	24	HIS	0	0.028	0.017	8.198	-3.421	-3.421	0.000	0.000	0.000	0.000
6	C	25	PRO	0	0.068	0.019	9.761	-1.431	-1.431	0.000	0.000	0.000	0.000
7	C	26	LEU	0	-0.009	-0.005	12.893	-1.609	-1.609	0.000	0.000	0.000	0.000
8	C	27	VAL	0	0.000	-0.004	9.944	-1.505	-1.505	0.000	0.000	0.000	0.000
9	C	28	GLU	-1	-0.814	-0.880	13.018	18.923	18.923	0.000	0.000	0.000	0.000
10	C	29	LEU	0	-0.026	-0.004	15.092	-1.326	-1.326	0.000	0.000	0.000	0.000
11	C	30	GLY	0	0.020	0.004	16.359	-1.035	-1.035	0.000	0.000	0.000	0.000
12	C	31	VAL	0	0.008	-0.004	14.753	-1.000	-1.000	0.000	0.000	0.000	0.000
13	C	32	SER	0	0.000	0.011	17.626	-1.215	-1.215	0.000	0.000	0.000	0.000
14	C	33	TYR	0	0.016	-0.007	20.474	-0.895	-0.895	0.000	0.000	0.000	0.000
15	C	34	ALA	0	0.033	0.005	20.090	-0.761	-0.761	0.000	0.000	0.000	0.000
16	C	35	ALA	0	-0.007	0.004	21.841	-0.641	-0.641	0.000	0.000	0.000	0.000
17	C	36	LEU	0	0.004	0.014	23.603	-0.684	-0.684	0.000	0.000	0.000	0.000
18	C	37	LEU	0	0.013	-0.010	23.977	-0.621	-0.621	0.000	0.000	0.000	0.000
19	C	38	SER	0	-0.046	-0.020	25.153	-0.541	-0.541	0.000	0.000	0.000	0.000
20	C	39	VAL	0	0.031	0.016	27.074	-0.401	-0.401	0.000	0.000	0.000	0.000
21	C	40	ILE	0	-0.007	0.001	29.886	-0.416	-0.416	0.000	0.000	0.000	0.000
22	C	41	VAL	0	0.006	0.004	28.128	-0.380	-0.380	0.000	0.000	0.000	0.000
23	C	42	VAL	0	0.010	0.011	31.222	-0.347	-0.347	0.000	0.000	0.000	0.000
24	C	43	VAL	0	0.001	0.001	33.649	-0.364	-0.364	0.000	0.000	0.000	0.000
25	C	44	VAL	0	-0.006	0.009	33.983	-0.323	-0.323	0.000	0.000	0.000	0.000
26	C	45	GLU	-1	-0.778	-0.855	34.670	9.158	9.158	0.000	0.000	0.000	0.000
27	C	46	TYR	0	-0.095	-0.038	36.626	-0.241	-0.241	0.000	0.000	0.000	0.000
28	C	47	THR	0	-0.042	-0.037	39.015	-0.238	-0.238	0.000	0.000	0.000	0.000
29	C	48	MET	0	-0.029	-0.010	38.447	-0.277	-0.277	0.000	0.000	0.000	0.000
30	C	49	GLN	0	0.014	0.012	40.087	0.053	0.053	0.000	0.000	0.000	0.000
31	C	50	LEU	0	-0.055	-0.034	36.070	-0.081	-0.081	0.000	0.000	0.000	0.000
32	C	51	SER	0	-0.008	0.005	39.999	-0.092	-0.092	0.000	0.000	0.000	0.000
33	C	52	GLY	0	0.021	-0.012	38.506	0.015	0.015	0.000	0.000	0.000	0.000
34	C	53	GLU	-1	-0.825	-0.890	36.688	8.406	8.406	0.000	0.000	0.000	0.000
35	C	54	TYR	0	-0.032	-0.040	35.344	0.292	0.292	0.000	0.000	0.000	0.000
36	C	55	LEU	0	0.020	0.027	34.497	0.322	0.322	0.000	0.000	0.000	0.000
37	C	56	VAL	0	0.044	0.007	31.982	0.299	0.299	0.000	0.000	0.000	0.000
38	C	57	ARG	1	0.954	0.980	29.580	-10.135	-10.135	0.000	0.000	0.000	0.000
39	C	58	LEU	0	0.001	0.013	29.636	0.463	0.463	0.000	0.000	0.000	0.000
40	C	59	TYR	0	-0.003	-0.035	29.368	0.360	0.360	0.000	0.000	0.000	0.000
41	C	60	LEU	0	-0.028	-0.006	26.833	0.415	0.415	0.000	0.000	0.000	0.000
42	C	61	VAL	0	-0.005	-0.002	25.138	0.614	0.614	0.000	0.000	0.000	0.000
43	C	62	ASP	-1	-0.746	-0.851	24.563	12.281	12.281	0.000	0.000	0.000	0.000
44	C	63	LEU	0	-0.015	-0.001	23.005	0.404	0.404	0.000	0.000	0.000	0.000
45	C	64	ILE	0	0.000	-0.002	19.611	0.691	0.691	0.000	0.000	0.000	0.000
46	C	65	LEU	0	-0.010	-0.004	19.878	0.901	0.901	0.000	0.000	0.000	0.000
47	C	66	VAL	0	0.006	0.003	20.638	0.683	0.683	0.000	0.000	0.000	0.000
48	C	67	ILE	0	-0.004	0.003	16.683	0.518	0.518	0.000	0.000	0.000	0.000
49	C	68	ILE	0	-0.014	0.002	15.115	1.202	1.202	0.000	0.000	0.000	0.000
50	C	69	LEU	0	-0.003	-0.007	16.408	0.891	0.891	0.000	0.000	0.000	0.000
51	C	70	TRP	0	-0.038	-0.010	17.985	0.044	0.044	0.000	0.000	0.000	0.000
52	C	71	ALA	0	0.015	0.006	12.740	0.386	0.386	0.000	0.000	0.000	0.000
53	C	72	ASP	-1	-0.758	-0.863	13.204	19.237	19.237	0.000	0.000	0.000	0.000
54	C	73	TYR	0	-0.046	-0.028	14.713	0.304	0.304	0.000	0.000	0.000	0.000
55	C	74	ALA	0	0.012	0.002	13.636	-0.161	-0.161	0.000	0.000	0.000	0.000
56	C	75	TYR	0	-0.047	-0.047	7.170	0.593	0.593	0.000	0.000	0.000	0.000
57	C	76	ARG	1	0.844	0.872	11.560	-16.432	-16.432	0.000	0.000	0.000	0.000
58	C	77	ALA	0	0.011	0.008	14.218	-0.587	-0.587	0.000	0.000	0.000	0.000
59	C	78	TYR	0	-0.055	-0.041	10.111	-0.448	-0.448	0.000	0.000	0.000	0.000
60	C	79	LYS	1	0.871	0.957	7.690	-27.202	-27.202	0.000	0.000	0.000	0.000
61	C	80	SER	0	-0.064	-0.027	12.747	-0.895	-0.895	0.000	0.000	0.000	0.000
62	C	81	GLY	0	-0.025	-0.017	16.467	-0.947	-0.947	0.000	0.000	0.000	0.000
63	C	82	ASP	-1	-0.877	-0.937	14.526	17.023	17.023	0.000	0.000	0.000	0.000
64	C	83	PRO	0	0.017	0.011	14.046	-0.766	-0.766	0.000	0.000	0.000	0.000
65	C	84	ALA	0	-0.023	-0.024	16.462	-0.620	-0.620	0.000	0.000	0.000	0.000
66	C	85	GLY	0	-0.012	-0.003	19.500	-0.781	-0.781	0.000	0.000	0.000	0.000
67	C	86	TYR	0	0.046	0.036	18.234	-0.470	-0.470	0.000	0.000	0.000	0.000
68	C	87	VAL	0	0.042	0.016	18.830	-0.499	-0.499	0.000	0.000	0.000	0.000
69	C	88	LYS	1	0.911	0.950	21.348	-12.038	-12.038	0.000	0.000	0.000	0.000
70	C	89	LYS	1	0.915	0.975	23.423	-12.321	-12.321	0.000	0.000	0.000	0.000
71	C	90	THR	0	-0.025	-0.030	21.084	-0.505	-0.505	0.000	0.000	0.000	0.000
72	C	91	LEU	0	0.062	0.037	24.079	0.235	0.235	0.000	0.000	0.000	0.000
73	C	92	TYR	0	0.005	0.013	24.772	-0.248	-0.248	0.000	0.000	0.000	0.000
74	C	93	GLU	-1	-0.733	-0.823	21.250	14.633	14.633	0.000	0.000	0.000	0.000
75	C	94	ILE	0	0.003	0.005	22.481	0.201	0.201	0.000	0.000	0.000	0.000
76	C	95	PRO	0	-0.025	-0.018	25.251	0.031	0.031	0.000	0.000	0.000	0.000
77	C	96	ALA	0	-0.006	-0.003	25.657	-0.145	-0.145	0.000	0.000	0.000	0.000
78	C	97	LEU	0	-0.008	-0.004	20.648	0.171	0.171	0.000	0.000	0.000	0.000
79	C	98	VAL	0	-0.013	0.009	23.928	0.243	0.243	0.000	0.000	0.000	0.000
80	C	99	PRO	0	0.011	0.008	25.278	-0.171	-0.171	0.000	0.000	0.000	0.000
81	C	100	ALA	0	0.045	0.008	27.528	-0.351	-0.351	0.000	0.000	0.000	0.000
82	C	101	GLY	0	0.040	-0.001	30.495	-0.335	-0.335	0.000	0.000	0.000	0.000
83	C	102	LEU	0	-0.052	-0.014	29.131	-0.280	-0.280	0.000	0.000	0.000	0.000
84	C	103	LEU	0	0.015	0.006	31.141	-0.310	-0.310	0.000	0.000	0.000	0.000
85	C	104	ALA	0	0.028	0.022	34.147	-0.316	-0.316	0.000	0.000	0.000	0.000
86	C	105	LEU	0	0.008	0.010	33.303	-0.285	-0.285	0.000	0.000	0.000	0.000
87	C	106	ILE	0	-0.003	-0.004	33.005	-0.276	-0.276	0.000	0.000	0.000	0.000
88	C	107	GLU	-1	-0.825	-0.897	36.956	7.585	7.585	0.000	0.000	0.000	0.000
89	C	108	GLY	0	0.026	0.012	39.574	-0.250	-0.250	0.000	0.000	0.000	0.000
90	C	109	HIS	0	0.007	0.005	39.224	-0.225	-0.225	0.000	0.000	0.000	0.000
91	C	110	LEU	0	-0.024	-0.023	39.250	-0.212	-0.212	0.000	0.000	0.000	0.000
92	C	111	ALA	0	-0.034	-0.024	42.610	-0.209	-0.209	0.000	0.000	0.000	0.000
93	C	112	GLY	0	0.002	0.011	44.499	-0.190	-0.190	0.000	0.000	0.000	0.000
94	C	113	LEU	0	-0.031	-0.012	42.905	-0.145	-0.145	0.000	0.000	0.000	0.000
95	C	114	GLY	0	0.024	0.018	46.653	-0.109	-0.109	0.000	0.000	0.000	0.000
96	C	115	LEU	0	-0.016	0.003	43.399	-0.086	-0.086	0.000	0.000	0.000	0.000
97	C	116	PHE	0	0.039	-0.002	44.930	0.173	0.173	0.000	0.000	0.000	0.000
98	C	117	ARG	1	0.928	0.959	45.770	-6.398	-6.398	0.000	0.000	0.000	0.000
99	C	118	LEU	0	0.025	0.007	41.142	0.065	0.065	0.000	0.000	0.000	0.000
100	C	119	VAL	0	0.047	0.035	41.157	0.190	0.190	0.000	0.000	0.000	0.000
101	C	120	ARG	1	0.917	0.967	41.911	-6.719	-6.719	0.000	0.000	0.000	0.000
102	C	121	LEU	0	0.013	-0.001	39.214	0.060	0.060	0.000	0.000	0.000	0.000
103	C	122	LEU	0	-0.012	0.021	35.876	0.230	0.230	0.000	0.000	0.000	0.000
104	C	123	ARG	1	0.858	0.894	37.515	-7.301	-7.301	0.000	0.000	0.000	0.000
105	C	124	PHE	0	-0.017	-0.016	38.718	0.042	0.042	0.000	0.000	0.000	0.000
106	C	125	LEU	0	0.030	0.019	31.597	0.144	0.144	0.000	0.000	0.000	0.000
107	C	126	ARG	1	0.902	0.924	33.873	-8.590	-8.590	0.000	0.000	0.000	0.000
108	C	127	ILE	0	-0.026	-0.014	35.012	0.143	0.143	0.000	0.000	0.000	0.000
109	C	128	LEU	0	0.003	-0.003	32.834	0.139	0.139	0.000	0.000	0.000	0.000
110	C	129	LEU	0	0.011	0.013	29.836	0.207	0.207	0.000	0.000	0.000	0.000
111	C	130	ILE	0	-0.009	-0.007	30.832	0.290	0.290	0.000	0.000	0.000	0.000
112	C	131	ILE	0	-0.010	-0.005	32.662	0.146	0.146	0.000	0.000	0.000	0.000
113	C	132	SER	0	-0.057	-0.042	27.928	0.312	0.312	0.000	0.000	0.000	0.000
114	C	133	ARG	1	0.757	0.836	27.442	-11.316	-11.316	0.000	0.000	0.000	0.000
115	C	134	GLY	0	0.020	0.014	28.686	0.218	0.218	0.000	0.000	0.000	0.000
116	C	135	SER	0	-0.043	-0.021	28.835	0.069	0.069	0.000	0.000	0.000	0.000
117	C	136	LYS	1	0.843	0.899	19.831	-15.266	-15.266	0.000	0.000	0.000	0.000
118	C	137	PHE	0	-0.025	0.003	25.499	0.360	0.360	0.000	0.000	0.000	0.000
119	C	138	LEU	0	-0.003	-0.018	27.819	0.001	0.001	0.000	0.000	0.000	0.000
120	C	139	SER	0	-0.021	-0.002	23.934	-0.092	-0.092	0.000	0.000	0.000	0.000
121	C	140	ALA	0	0.033	0.029	23.835	0.122	0.122	0.000	0.000	0.000	0.000
122	C	141	ILE	0	-0.040	-0.019	24.804	0.094	0.094	0.000	0.000	0.000	0.000
123	C	142	ALA	0	-0.004	0.004	27.269	-0.099	-0.099	0.000	0.000	0.000	0.000
124	C	143	ASP	-1	-0.875	-0.950	21.792	14.209	14.209	0.000	0.000	0.000	0.000
125	C	144	ALA	0	-0.042	-0.029	23.284	0.355	0.355	0.000	0.000	0.000	0.000
126	C	145	ALA	0	-0.007	-0.001	24.538	-0.105	-0.105	0.000	0.000	0.000	0.000
127	C	146	ASP	-1	-0.770	-0.848	24.883	11.631	11.631	0.000	0.000	0.000	0.000
128	C	147	LYS	1	0.762	0.858	16.872	-17.906	-17.906	0.000	0.000	0.000	0.000
129	C	148	LEU	0	-0.065	-0.022	23.322	0.119	0.119	0.000	0.000	0.000	0.000
130	C	149	VAL	0	-0.064	-0.036	26.527	-0.371	-0.371	0.000	0.000	0.000	0.000
131	C	150	PRO	0	-0.007	0.021	25.630	-0.183	-0.183	0.000	0.000	0.000	0.000
132	C	151	ARG	1	0.817	0.867	27.619	-11.118	-11.118	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:20:ASP)