FMO DATABASE

FMODB ID: 721MK

Calculation Name: 2O5U-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O5U

Chain ID: C

ChEMBL ID:

UniProt ID: Q9HU04

Base Structure: X-ray

Registration Date: 2023-09-20

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	140
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1264359.135146
FMO2-HF: Nuclear repulsion	1209429.64442
FMO2-HF: Total energy	-54929.490726
FMO2-MP2: Total energy	-55091.78012

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:6:ARG)

Summations of interaction energy for fragment #1(C:6: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.
-155.435	-145.367	20.781	-11.822	-19.028	-0.094

Interaction energy analysis for fragmet #1(C:6:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.911 / q_NPA : 0.928

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	8	LEU	0	-0.021	-0.007	3.776	-7.054	-5.693	-0.003	-0.614	-0.743	0.002
4	C	9	ARG	1	0.875	0.917	6.505	30.556	30.556	0.000	0.000	0.000	0.000
5	C	10	GLU	-1	-0.818	-0.913	9.345	-25.871	-25.871	0.000	0.000	0.000	0.000
6	C	11	GLN	0	-0.024	-0.006	5.561	0.735	0.735	0.000	0.000	0.000	0.000
7	C	12	TYR	0	-0.062	-0.026	7.383	-0.345	-0.345	0.000	0.000	0.000	0.000
8	C	13	LEU	0	-0.008	-0.011	12.411	0.236	0.236	0.000	0.000	0.000	0.000
9	C	14	HIS	0	0.006	0.012	15.568	1.012	1.012	0.000	0.000	0.000	0.000
10	C	15	PHE	0	-0.023	-0.017	11.067	-1.424	-1.424	0.000	0.000	0.000	0.000
11	C	16	GLN	0	0.005	0.008	15.361	1.088	1.088	0.000	0.000	0.000	0.000
12	C	17	PRO	0	0.018	0.022	15.476	-1.090	-1.090	0.000	0.000	0.000	0.000
13	C	18	ILE	0	-0.006	-0.012	15.503	1.000	1.000	0.000	0.000	0.000	0.000
14	C	19	SER	0	-0.048	-0.022	16.070	-0.797	-0.797	0.000	0.000	0.000	0.000
15	C	20	THR	0	0.035	0.015	14.175	0.551	0.551	0.000	0.000	0.000	0.000
16	C	21	ARG	1	0.909	0.936	17.412	14.454	14.454	0.000	0.000	0.000	0.000
17	C	22	TRP	0	0.020	0.018	19.413	-0.624	-0.624	0.000	0.000	0.000	0.000
18	C	23	HIS	0	-0.045	-0.037	20.462	0.163	0.163	0.000	0.000	0.000	0.000
19	C	24	ASP	-1	-0.796	-0.895	16.380	-16.923	-16.923	0.000	0.000	0.000	0.000
20	C	25	ASN	0	-0.031	0.001	15.646	-1.753	-1.753	0.000	0.000	0.000	0.000
21	C	26	ASP	-1	-0.776	-0.883	17.152	-16.619	-16.619	0.000	0.000	0.000	0.000
22	C	27	ILE	0	-0.039	-0.031	19.173	-0.066	-0.066	0.000	0.000	0.000	0.000
23	C	28	TYR	0	-0.053	-0.028	16.479	0.445	0.445	0.000	0.000	0.000	0.000
24	C	29	GLY	0	-0.009	0.006	16.397	-0.690	-0.690	0.000	0.000	0.000	0.000
25	C	30	HIS	0	-0.039	-0.022	11.604	-1.037	-1.037	0.000	0.000	0.000	0.000
26	C	31	VAL	0	-0.019	-0.012	12.056	1.357	1.357	0.000	0.000	0.000	0.000
27	C	32	ASN	0	0.008	-0.019	13.085	-1.062	-1.062	0.000	0.000	0.000	0.000
28	C	33	ASN	0	0.027	0.004	13.404	-0.303	-0.303	0.000	0.000	0.000	0.000
29	C	34	VAL	0	-0.017	-0.007	14.472	-0.369	-0.369	0.000	0.000	0.000	0.000
30	C	35	THR	0	0.015	0.014	15.308	0.468	0.468	0.000	0.000	0.000	0.000
31	C	36	TYR	0	0.057	0.016	8.314	0.534	0.534	0.000	0.000	0.000	0.000
32	C	37	TYR	0	0.008	0.005	13.857	-0.170	-0.170	0.000	0.000	0.000	0.000
33	C	38	ALA	0	0.028	0.031	16.768	0.706	0.706	0.000	0.000	0.000	0.000
34	C	39	PHE	0	0.025	-0.013	12.732	0.505	0.505	0.000	0.000	0.000	0.000
35	C	40	PHE	0	-0.032	-0.011	11.230	0.207	0.207	0.000	0.000	0.000	0.000
36	C	41	ASP	-1	-0.879	-0.947	16.253	-13.718	-13.718	0.000	0.000	0.000	0.000
37	C	42	THR	0	-0.037	-0.023	18.880	0.942	0.942	0.000	0.000	0.000	0.000
38	C	43	ALA	0	-0.008	0.019	16.410	0.534	0.534	0.000	0.000	0.000	0.000
39	C	44	VAL	0	-0.013	-0.002	17.644	0.557	0.557	0.000	0.000	0.000	0.000
40	C	45	ASN	0	-0.009	-0.025	20.032	0.998	0.998	0.000	0.000	0.000	0.000
41	C	46	THR	0	-0.016	-0.001	21.711	0.682	0.682	0.000	0.000	0.000	0.000
42	C	47	TYR	0	-0.021	-0.025	20.921	0.439	0.439	0.000	0.000	0.000	0.000
43	C	48	LEU	0	-0.032	-0.030	23.000	0.551	0.551	0.000	0.000	0.000	0.000
44	C	49	ILE	0	-0.033	-0.004	25.547	0.460	0.460	0.000	0.000	0.000	0.000
45	C	50	GLU	-1	-0.983	-0.987	24.939	-11.976	-11.976	0.000	0.000	0.000	0.000
46	C	51	ARG	1	0.871	0.926	23.824	12.651	12.651	0.000	0.000	0.000	0.000
47	C	52	GLY	0	0.011	0.000	27.351	0.221	0.221	0.000	0.000	0.000	0.000
48	C	53	GLY	0	0.032	0.022	28.696	0.249	0.249	0.000	0.000	0.000	0.000
49	C	54	LEU	0	-0.043	-0.017	27.484	0.265	0.265	0.000	0.000	0.000	0.000
50	C	55	ASP	-1	-0.789	-0.891	30.766	-8.772	-8.772	0.000	0.000	0.000	0.000
51	C	56	ILE	0	-0.007	-0.020	29.086	0.165	0.165	0.000	0.000	0.000	0.000
52	C	57	GLN	0	-0.055	-0.029	32.457	0.205	0.205	0.000	0.000	0.000	0.000
53	C	58	GLY	0	-0.023	-0.019	35.875	0.174	0.174	0.000	0.000	0.000	0.000
54	C	59	GLY	0	0.010	0.028	35.336	0.170	0.170	0.000	0.000	0.000	0.000
55	C	60	GLU	-1	-0.913	-0.955	36.385	-7.617	-7.617	0.000	0.000	0.000	0.000
56	C	61	VAL	0	-0.050	-0.014	31.728	0.018	0.018	0.000	0.000	0.000	0.000
57	C	62	ILE	0	0.005	0.016	31.026	-0.164	-0.164	0.000	0.000	0.000	0.000
58	C	63	GLY	0	0.010	0.007	26.901	0.075	0.075	0.000	0.000	0.000	0.000
59	C	64	LEU	0	-0.005	-0.004	27.446	-0.071	-0.071	0.000	0.000	0.000	0.000
60	C	65	VAL	0	0.026	0.003	21.274	-0.149	-0.149	0.000	0.000	0.000	0.000
61	C	66	VAL	0	-0.026	-0.013	23.012	0.209	0.209	0.000	0.000	0.000	0.000
62	C	67	SER	0	-0.035	-0.014	19.578	-0.065	-0.065	0.000	0.000	0.000	0.000
63	C	68	SER	0	0.018	-0.007	16.844	-0.043	-0.043	0.000	0.000	0.000	0.000
64	C	69	SER	0	-0.004	0.027	13.355	0.074	0.074	0.000	0.000	0.000	0.000
65	C	70	CYS	0	0.019	-0.008	9.570	-0.694	-0.694	0.000	0.000	0.000	0.000
66	C	71	ASP	-1	-0.910	-0.925	6.479	-24.948	-24.948	0.000	0.000	0.000	0.000
67	C	72	TYR	0	-0.024	-0.048	6.926	-2.120	-2.120	0.000	0.000	0.000	0.000
68	C	73	PHE	0	-0.032	-0.022	2.418	-4.960	-1.173	3.800	-1.846	-5.742	-0.012
69	C	74	ALA	0	-0.022	-0.019	2.632	-3.360	-2.057	0.490	-0.524	-1.268	0.000
70	C	75	PRO	0	-0.003	0.016	4.638	0.806	0.910	-0.001	-0.010	-0.093	0.000
71	C	76	VAL	0	0.006	-0.001	6.795	-2.486	-2.486	0.000	0.000	0.000	0.000
72	C	77	ALA	0	0.066	0.040	9.113	1.538	1.538	0.000	0.000	0.000	0.000
73	C	78	PHE	0	-0.002	0.040	12.843	0.131	0.131	0.000	0.000	0.000	0.000
74	C	79	PRO	0	-0.035	-0.025	15.996	0.156	0.156	0.000	0.000	0.000	0.000
75	C	80	GLN	0	0.005	-0.027	9.437	-0.376	-0.376	0.000	0.000	0.000	0.000
76	C	81	ARG	1	0.898	0.932	13.644	17.421	17.421	0.000	0.000	0.000	0.000
77	C	82	ILE	0	0.009	0.019	10.072	-1.996	-1.996	0.000	0.000	0.000	0.000
78	C	83	GLU	-1	-0.830	-0.947	10.816	-20.273	-20.273	0.000	0.000	0.000	0.000
79	C	84	MET	0	-0.037	0.008	10.688	-2.905	-2.905	0.000	0.000	0.000	0.000
80	C	85	GLY	0	0.014	0.007	11.084	1.497	1.497	0.000	0.000	0.000	0.000
81	C	86	LEU	0	-0.032	-0.031	12.131	-0.448	-0.448	0.000	0.000	0.000	0.000
82	C	87	ARG	1	0.934	0.980	9.030	22.649	22.649	0.000	0.000	0.000	0.000
83	C	88	VAL	0	0.001	-0.008	15.370	-0.151	-0.151	0.000	0.000	0.000	0.000
84	C	89	ALA	0	-0.018	-0.001	14.595	0.084	0.084	0.000	0.000	0.000	0.000
85	C	90	ARG	1	0.912	0.950	16.589	13.113	13.113	0.000	0.000	0.000	0.000
86	C	91	LEU	0	0.034	0.010	20.078	-0.203	-0.203	0.000	0.000	0.000	0.000
87	C	92	GLY	0	-0.045	-0.016	23.346	0.264	0.264	0.000	0.000	0.000	0.000
88	C	93	ASN	0	-0.029	-0.040	26.246	0.140	0.140	0.000	0.000	0.000	0.000
89	C	94	SER	0	0.073	0.013	28.912	0.169	0.169	0.000	0.000	0.000	0.000
90	C	95	SER	0	-0.011	0.000	24.131	-0.210	-0.210	0.000	0.000	0.000	0.000
91	C	96	VAL	0	0.020	0.028	20.699	0.152	0.152	0.000	0.000	0.000	0.000
92	C	97	GLN	0	-0.047	-0.019	15.645	-0.173	-0.173	0.000	0.000	0.000	0.000
93	C	98	TYR	0	0.040	0.002	16.401	-0.007	-0.007	0.000	0.000	0.000	0.000
94	C	99	GLU	-1	-0.886	-0.954	10.167	-21.608	-21.608	0.000	0.000	0.000	0.000
95	C	100	LEU	0	-0.035	-0.028	11.384	0.388	0.388	0.000	0.000	0.000	0.000
96	C	101	ALA	0	0.013	0.005	6.679	-1.792	-1.792	0.000	0.000	0.000	0.000
97	C	102	LEU	0	-0.005	0.026	7.338	2.678	2.678	0.000	0.000	0.000	0.000
98	C	103	PHE	0	0.012	-0.001	6.094	-6.633	-6.633	0.000	0.000	0.000	0.000
99	C	104	LEU	0	0.036	0.009	6.416	3.676	3.676	0.000	0.000	0.000	0.000
100	C	105	GLU	-1	-0.842	-0.910	8.511	-19.399	-19.399	0.000	0.000	0.000	0.000
101	C	106	GLY	0	-0.011	-0.003	11.536	-0.341	-0.341	0.000	0.000	0.000	0.000
102	C	107	GLN	0	-0.066	-0.025	6.998	-1.061	-1.061	0.000	0.000	0.000	0.000
103	C	108	ARG	1	0.896	0.955	7.950	30.912	30.912	0.000	0.000	0.000	0.000
104	C	109	GLU	-1	-0.905	-0.960	2.264	-76.009	-71.838	2.796	-2.566	-4.402	-0.015
105	C	110	ALA	0	0.012	0.028	3.075	-3.941	-1.989	0.070	-0.881	-1.141	-0.005
106	C	111	CYS	0	-0.050	-0.009	1.828	-39.793	-42.464	13.626	-5.548	-5.408	-0.064
107	C	112	ALA	0	0.026	0.010	3.449	3.184	3.245	0.003	0.167	-0.231	0.000
108	C	113	ALA	0	0.011	0.000	5.524	-0.202	-0.202	0.000	0.000	0.000	0.000
109	C	114	GLY	0	0.017	0.013	7.301	0.906	0.906	0.000	0.000	0.000	0.000
110	C	115	ARG	1	0.820	0.931	8.535	22.347	22.347	0.000	0.000	0.000	0.000
111	C	116	PHE	0	0.006	-0.016	13.333	0.406	0.406	0.000	0.000	0.000	0.000
112	C	117	VAL	0	-0.021	-0.003	17.061	0.155	0.155	0.000	0.000	0.000	0.000
113	C	118	HIS	0	0.060	0.054	20.187	0.173	0.173	0.000	0.000	0.000	0.000
114	C	119	VAL	0	-0.025	-0.024	23.488	0.072	0.072	0.000	0.000	0.000	0.000
115	C	120	PHE	0	0.016	0.002	25.344	0.050	0.050	0.000	0.000	0.000	0.000
116	C	121	VAL	0	-0.015	-0.007	29.557	0.221	0.221	0.000	0.000	0.000	0.000
117	C	122	GLU	-1	-0.911	-0.956	32.914	-7.662	-7.662	0.000	0.000	0.000	0.000
118	C	123	ARG	1	0.834	0.884	34.951	8.690	8.690	0.000	0.000	0.000	0.000
119	C	124	ARG	1	0.962	0.972	36.636	7.336	7.336	0.000	0.000	0.000	0.000
120	C	125	SER	0	0.005	-0.001	39.107	0.019	0.019	0.000	0.000	0.000	0.000
121	C	126	SER	0	0.020	0.016	35.047	-0.031	-0.031	0.000	0.000	0.000	0.000
122	C	127	ARG	1	0.929	0.970	34.878	7.239	7.239	0.000	0.000	0.000	0.000
123	C	128	PRO	0	0.005	0.002	31.837	-0.047	-0.047	0.000	0.000	0.000	0.000
124	C	129	VAL	0	0.021	0.027	32.898	0.278	0.278	0.000	0.000	0.000	0.000
125	C	130	ALA	0	0.006	0.030	32.344	-0.293	-0.293	0.000	0.000	0.000	0.000
126	C	131	ILE	0	-0.039	-0.024	26.423	0.004	0.004	0.000	0.000	0.000	0.000
127	C	132	PRO	0	0.042	0.018	30.413	0.170	0.170	0.000	0.000	0.000	0.000
128	C	133	GLN	0	0.018	0.004	31.066	-0.205	-0.205	0.000	0.000	0.000	0.000
129	C	134	GLU	-1	-0.859	-0.917	31.499	-9.045	-9.045	0.000	0.000	0.000	0.000
130	C	135	LEU	0	-0.008	-0.005	27.731	-0.350	-0.350	0.000	0.000	0.000	0.000
131	C	136	ARG	1	0.846	0.922	27.022	9.485	9.485	0.000	0.000	0.000	0.000
132	C	137	ASP	-1	-0.860	-0.930	27.025	-9.795	-9.795	0.000	0.000	0.000	0.000
133	C	138	ALA	0	-0.015	0.007	25.737	-0.308	-0.308	0.000	0.000	0.000	0.000
134	C	139	LEU	0	-0.033	-0.029	22.127	-0.625	-0.625	0.000	0.000	0.000	0.000
135	C	140	ALA	0	0.033	0.033	22.324	-0.533	-0.533	0.000	0.000	0.000	0.000
136	C	141	ALA	0	-0.033	-0.010	23.018	-0.277	-0.277	0.000	0.000	0.000	0.000
137	C	142	LEU	0	-0.011	-0.005	18.362	-0.683	-0.683	0.000	0.000	0.000	0.000
138	C	143	GLN	0	-0.025	-0.001	17.812	-0.557	-0.557	0.000	0.000	0.000	0.000
139	C	144	SER	0	0.033	0.015	15.529	-0.107	-0.107	0.000	0.000	0.000	0.000
140	C	145	SER	0	-0.048	-0.017	17.369	-0.221	-0.221	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:6:ARG)