FMO DATABASE

FMODB ID: R5MR8

Calculation Name: 2O49-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O49

Chain ID: A

ChEMBL ID:

UniProt ID: Q01826

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	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	84
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-609499.30379
FMO2-HF: Nuclear repulsion	575206.200385
FMO2-HF: Total energy	-34293.103405
FMO2-MP2: Total energy	-34394.861183

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:370:GLU)

Summations of interaction energy for fragment #1(A:370:GLU)

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.
-142.735	-148.837	31.358	-14.171	-11.084	0.152

Interaction energy analysis for fragmet #1(A:370:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.828 / q_NPA : -0.895

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	372	SER	0	0.021	0.015	3.813	-3.538	-1.962	-0.022	-0.742	-0.812	0.000
4	A	373	SER	0	0.007	-0.019	5.926	0.818	0.818	0.000	0.000	0.000	0.000
5	A	374	GLU	-1	-0.928	-0.946	8.389	17.352	17.352	0.000	0.000	0.000	0.000
6	A	375	ILE	0	-0.014	0.005	8.808	-1.138	-1.138	0.000	0.000	0.000	0.000
7	A	376	TYR	0	-0.013	-0.044	10.836	-0.773	-0.773	0.000	0.000	0.000	0.000
8	A	377	GLN	0	-0.037	-0.026	13.951	-0.971	-0.971	0.000	0.000	0.000	0.000
9	A	378	TRP	0	0.051	0.013	8.742	0.450	0.450	0.000	0.000	0.000	0.000
10	A	379	VAL	0	-0.010	-0.003	13.285	-0.667	-0.667	0.000	0.000	0.000	0.000
11	A	380	ARG	1	0.799	0.881	15.890	-16.080	-16.080	0.000	0.000	0.000	0.000
12	A	381	ASP	-1	-0.851	-0.913	18.463	13.721	13.721	0.000	0.000	0.000	0.000
13	A	382	GLU	-1	-0.713	-0.766	17.115	15.166	15.166	0.000	0.000	0.000	0.000
14	A	383	LEU	0	-0.056	-0.036	19.170	-0.647	-0.647	0.000	0.000	0.000	0.000
15	A	384	LYS	1	0.946	0.973	21.422	-11.984	-11.984	0.000	0.000	0.000	0.000
16	A	385	ARG	1	0.669	0.796	20.195	-14.443	-14.443	0.000	0.000	0.000	0.000
17	A	386	ALA	0	0.008	0.004	22.153	-0.466	-0.466	0.000	0.000	0.000	0.000
18	A	387	GLY	0	0.013	0.027	24.002	-0.417	-0.417	0.000	0.000	0.000	0.000
19	A	388	ILE	0	-0.068	-0.028	20.643	-0.381	-0.381	0.000	0.000	0.000	0.000
20	A	389	SER	0	0.008	0.002	24.325	0.264	0.264	0.000	0.000	0.000	0.000
21	A	390	GLN	0	0.087	0.022	21.501	0.172	0.172	0.000	0.000	0.000	0.000
22	A	391	ALA	0	-0.015	-0.012	21.083	0.678	0.678	0.000	0.000	0.000	0.000
23	A	392	VAL	0	0.043	0.036	21.840	0.479	0.479	0.000	0.000	0.000	0.000
24	A	393	PHE	0	0.075	0.030	14.271	0.616	0.616	0.000	0.000	0.000	0.000
25	A	394	ALA	0	-0.006	-0.014	17.106	1.108	1.108	0.000	0.000	0.000	0.000
26	A	395	ARG	1	0.865	0.948	16.939	-14.271	-14.271	0.000	0.000	0.000	0.000
27	A	396	VAL	0	0.005	-0.017	17.469	0.738	0.738	0.000	0.000	0.000	0.000
28	A	397	ALA	0	-0.002	0.029	13.697	0.888	0.888	0.000	0.000	0.000	0.000
29	A	398	PHE	0	-0.011	-0.028	11.840	1.912	1.912	0.000	0.000	0.000	0.000
30	A	399	ASN	0	0.006	0.025	13.225	-0.738	-0.738	0.000	0.000	0.000	0.000
31	A	400	ARG	1	0.842	0.935	12.543	-23.422	-23.422	0.000	0.000	0.000	0.000
32	A	401	THR	0	0.016	-0.005	17.828	-0.428	-0.428	0.000	0.000	0.000	0.000
33	A	402	GLN	0	0.053	-0.004	20.426	0.389	0.389	0.000	0.000	0.000	0.000
34	A	403	GLY	0	0.031	0.025	22.028	0.278	0.278	0.000	0.000	0.000	0.000
35	A	404	LEU	0	0.000	0.003	16.477	0.082	0.082	0.000	0.000	0.000	0.000
36	A	405	LEU	0	0.040	0.025	16.250	0.595	0.595	0.000	0.000	0.000	0.000
37	A	406	SER	0	-0.005	0.000	18.554	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	407	GLU	-1	-0.810	-0.888	19.952	13.976	13.976	0.000	0.000	0.000	0.000
39	A	408	ILE	0	-0.050	-0.018	13.876	0.204	0.204	0.000	0.000	0.000	0.000
40	A	409	LEU	0	0.002	-0.009	16.295	0.327	0.327	0.000	0.000	0.000	0.000
41	A	410	ARG	1	0.802	0.884	18.010	-13.739	-13.739	0.000	0.000	0.000	0.000
42	A	411	LYS	1	0.858	0.919	17.361	-16.286	-16.286	0.000	0.000	0.000	0.000
43	A	412	GLU	-1	-0.829	-0.874	15.270	16.176	16.176	0.000	0.000	0.000	0.000
44	A	413	GLU	-1	-0.925	-0.962	13.052	20.349	20.349	0.000	0.000	0.000	0.000
45	A	414	ASP	-1	-0.721	-0.845	9.512	25.809	25.809	0.000	0.000	0.000	0.000
46	A	415	PRO	0	-0.006	-0.014	6.343	0.806	0.806	0.000	0.000	0.000	0.000
47	A	416	LYS	1	0.793	0.877	5.832	-24.454	-24.454	0.000	0.000	0.000	0.000
48	A	417	THR	0	-0.005	-0.006	8.098	-0.362	-0.362	0.000	0.000	0.000	0.000
49	A	418	ALA	0	-0.042	0.011	8.363	-1.459	-1.459	0.000	0.000	0.000	0.000
50	A	419	SER	0	0.052	0.018	9.590	1.975	1.975	0.000	0.000	0.000	0.000
51	A	420	GLN	0	0.077	0.017	8.033	6.096	6.096	0.000	0.000	0.000	0.000
52	A	421	SER	0	-0.038	-0.016	9.325	2.443	2.443	0.000	0.000	0.000	0.000
53	A	422	LEU	0	0.007	0.008	10.262	0.685	0.685	0.000	0.000	0.000	0.000
54	A	423	LEU	0	0.066	0.033	4.392	1.265	1.353	-0.001	-0.008	-0.079	0.000
55	A	424	VAL	0	-0.028	-0.005	6.548	4.255	4.255	0.000	0.000	0.000	0.000
56	A	425	ASN	0	0.012	-0.001	7.585	0.040	0.040	0.000	0.000	0.000	0.000
57	A	426	LEU	0	0.022	0.007	7.167	-0.757	-0.757	0.000	0.000	0.000	0.000
58	A	427	ARG	1	0.849	0.901	1.677	-136.897	-145.149	31.383	-13.214	-9.917	0.151
59	A	428	ALA	0	-0.055	-0.013	5.689	-2.083	-2.008	-0.001	0.000	-0.074	0.000
60	A	429	MET	0	-0.004	0.000	8.345	-3.068	-3.068	0.000	0.000	0.000	0.000
61	A	430	GLN	0	0.027	0.006	3.837	-4.486	-4.139	0.000	-0.207	-0.139	0.001
62	A	431	ASN	0	-0.006	-0.014	4.981	-3.441	-3.377	-0.001	0.000	-0.063	0.000
63	A	432	PHE	0	0.009	0.006	8.502	-2.388	-2.388	0.000	0.000	0.000	0.000
64	A	433	LEU	0	0.006	-0.018	11.299	-1.820	-1.820	0.000	0.000	0.000	0.000
65	A	434	GLN	0	-0.048	-0.009	7.379	0.212	0.212	0.000	0.000	0.000	0.000
66	A	435	LEU	0	-0.037	0.006	12.111	-1.060	-1.060	0.000	0.000	0.000	0.000
67	A	436	PRO	0	0.038	0.007	15.074	-0.514	-0.514	0.000	0.000	0.000	0.000
68	A	437	GLU	-1	-0.788	-0.895	18.496	13.872	13.872	0.000	0.000	0.000	0.000
69	A	438	ALA	0	0.012	0.000	20.339	-0.174	-0.174	0.000	0.000	0.000	0.000
70	A	439	GLU	-1	-0.858	-0.910	18.812	13.970	13.970	0.000	0.000	0.000	0.000
71	A	440	ARG	1	0.780	0.873	15.626	-16.733	-16.733	0.000	0.000	0.000	0.000
72	A	441	ASP	-1	-0.752	-0.862	19.545	12.970	12.970	0.000	0.000	0.000	0.000
73	A	442	ARG	1	0.835	0.906	22.865	-13.383	-13.383	0.000	0.000	0.000	0.000
74	A	443	ILE	0	0.014	0.003	18.413	-0.194	-0.194	0.000	0.000	0.000	0.000
75	A	444	TYR	0	-0.074	-0.083	18.197	0.144	0.144	0.000	0.000	0.000	0.000
76	A	445	GLN	0	-0.018	-0.016	23.347	-0.630	-0.630	0.000	0.000	0.000	0.000
77	A	446	ASP	-1	-0.851	-0.916	25.251	11.571	11.571	0.000	0.000	0.000	0.000
78	A	447	GLU	-1	-0.911	-0.957	22.489	13.151	13.151	0.000	0.000	0.000	0.000
79	A	448	ARG	1	0.853	0.920	25.226	-11.370	-11.370	0.000	0.000	0.000	0.000
80	A	449	GLU	-1	-0.920	-0.954	27.747	9.600	9.600	0.000	0.000	0.000	0.000
81	A	450	ARG	1	0.842	0.908	23.728	-12.848	-12.848	0.000	0.000	0.000	0.000
82	A	451	SER	0	-0.061	-0.034	26.889	-0.082	-0.082	0.000	0.000	0.000	0.000
83	A	452	LEU	0	-0.067	-0.012	28.828	-0.207	-0.207	0.000	0.000	0.000	0.000
84	A	453	ARG	1	0.936	0.980	31.950	-9.533	-9.533	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:370:GLU)