FMO DATABASE

FMODB ID: 6N1GZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1264704.813933
FMO2-HF: Nuclear repulsion	1209774.043575
FMO2-HF: Total energy	-54930.770358
FMO2-MP2: Total energy	-55092.906561

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.
-179.85	-177.988	38.438	-17.17	-23.129	-0.165

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 : 0.863 / q_NPA : 0.913

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	-0.024	-0.010	3.555	-7.842	-5.806	0.010	-1.035	-1.011	0.003
4	C	9	ARG	1	0.808	0.865	6.168	31.407	31.407	0.000	0.000	0.000	0.000
5	C	10	GLU	-1	-0.808	-0.913	9.262	-27.453	-27.453	0.000	0.000	0.000	0.000
6	C	11	GLN	0	-0.025	-0.002	6.180	0.182	0.182	0.000	0.000	0.000	0.000
7	C	12	TYR	0	-0.061	-0.024	7.627	-0.527	-0.527	0.000	0.000	0.000	0.000
8	C	13	LEU	0	0.007	0.007	12.935	0.190	0.190	0.000	0.000	0.000	0.000
9	C	14	HIS	0	-0.007	0.012	16.083	1.065	1.065	0.000	0.000	0.000	0.000
10	C	15	PHE	0	-0.010	-0.011	11.653	-1.534	-1.534	0.000	0.000	0.000	0.000
11	C	16	GLN	0	0.005	0.005	15.173	1.232	1.232	0.000	0.000	0.000	0.000
12	C	17	PRO	0	0.019	0.010	15.064	-1.187	-1.187	0.000	0.000	0.000	0.000
13	C	18	ILE	0	-0.022	-0.020	15.093	1.118	1.118	0.000	0.000	0.000	0.000
14	C	19	SER	0	-0.055	-0.026	15.711	-0.590	-0.590	0.000	0.000	0.000	0.000
15	C	20	THR	0	0.025	0.005	13.825	0.863	0.863	0.000	0.000	0.000	0.000
16	C	21	ARG	1	0.902	0.941	16.954	14.888	14.888	0.000	0.000	0.000	0.000
17	C	22	TRP	0	0.015	0.008	19.144	-0.593	-0.593	0.000	0.000	0.000	0.000
18	C	23	HIS	0	-0.039	-0.032	20.652	0.311	0.311	0.000	0.000	0.000	0.000
19	C	24	ASP	-1	-0.776	-0.882	16.110	-16.675	-16.675	0.000	0.000	0.000	0.000
20	C	25	ASN	0	0.000	0.005	15.691	-1.769	-1.769	0.000	0.000	0.000	0.000
21	C	26	ASP	-1	-0.803	-0.892	17.386	-16.076	-16.076	0.000	0.000	0.000	0.000
22	C	27	ILE	0	-0.012	-0.012	19.361	-0.128	-0.128	0.000	0.000	0.000	0.000
23	C	28	TYR	0	-0.039	-0.020	16.953	0.395	0.395	0.000	0.000	0.000	0.000
24	C	29	GLY	0	-0.022	-0.008	16.555	-0.746	-0.746	0.000	0.000	0.000	0.000
25	C	30	HIS	0	-0.034	-0.022	11.390	-1.649	-1.649	0.000	0.000	0.000	0.000
26	C	31	VAL	0	-0.024	-0.014	11.882	1.336	1.336	0.000	0.000	0.000	0.000
27	C	32	ASN	0	0.023	0.003	12.899	-1.111	-1.111	0.000	0.000	0.000	0.000
28	C	33	ASN	0	0.001	-0.013	13.085	-0.127	-0.127	0.000	0.000	0.000	0.000
29	C	34	VAL	0	0.005	0.008	14.157	-0.535	-0.535	0.000	0.000	0.000	0.000
30	C	35	THR	0	0.006	0.002	14.957	0.362	0.362	0.000	0.000	0.000	0.000
31	C	36	TYR	0	0.016	0.006	8.157	-0.983	-0.983	0.000	0.000	0.000	0.000
32	C	37	TYR	0	0.031	0.017	13.280	-0.090	-0.090	0.000	0.000	0.000	0.000
33	C	38	ALA	0	0.023	0.020	16.222	0.602	0.602	0.000	0.000	0.000	0.000
34	C	39	PHE	0	-0.002	0.003	12.610	0.554	0.554	0.000	0.000	0.000	0.000
35	C	40	PHE	0	0.011	-0.001	11.036	0.118	0.118	0.000	0.000	0.000	0.000
36	C	41	ASP	-1	-0.841	-0.926	16.015	-13.573	-13.573	0.000	0.000	0.000	0.000
37	C	42	THR	0	-0.057	-0.027	18.272	0.833	0.833	0.000	0.000	0.000	0.000
38	C	43	ALA	0	-0.011	0.008	16.313	0.593	0.593	0.000	0.000	0.000	0.000
39	C	44	VAL	0	-0.008	0.003	17.799	0.506	0.506	0.000	0.000	0.000	0.000
40	C	45	ASN	0	-0.037	-0.042	20.343	1.007	1.007	0.000	0.000	0.000	0.000
41	C	46	THR	0	-0.020	-0.012	21.602	0.646	0.646	0.000	0.000	0.000	0.000
42	C	47	TYR	0	-0.014	-0.016	21.212	0.418	0.418	0.000	0.000	0.000	0.000
43	C	48	LEU	0	-0.019	-0.021	23.320	0.530	0.530	0.000	0.000	0.000	0.000
44	C	49	ILE	0	-0.043	-0.019	25.880	0.492	0.492	0.000	0.000	0.000	0.000
45	C	50	GLU	-1	-0.898	-0.946	24.294	-12.690	-12.690	0.000	0.000	0.000	0.000
46	C	51	ARG	1	0.769	0.878	22.492	13.386	13.386	0.000	0.000	0.000	0.000
47	C	52	GLY	0	0.033	0.012	27.838	0.152	0.152	0.000	0.000	0.000	0.000
48	C	53	GLY	0	0.033	0.041	29.466	0.181	0.181	0.000	0.000	0.000	0.000
49	C	54	LEU	0	-0.037	-0.025	27.422	0.286	0.286	0.000	0.000	0.000	0.000
50	C	55	ASP	-1	-0.817	-0.908	31.037	-8.938	-8.938	0.000	0.000	0.000	0.000
51	C	56	ILE	0	-0.003	-0.018	28.973	0.173	0.173	0.000	0.000	0.000	0.000
52	C	57	GLN	0	-0.051	-0.012	32.405	0.234	0.234	0.000	0.000	0.000	0.000
53	C	58	GLY	0	-0.006	-0.009	35.688	0.157	0.157	0.000	0.000	0.000	0.000
54	C	59	GLY	0	0.032	0.032	35.767	0.184	0.184	0.000	0.000	0.000	0.000
55	C	60	GLU	-1	-0.880	-0.948	36.065	-7.836	-7.836	0.000	0.000	0.000	0.000
56	C	61	VAL	0	-0.071	-0.024	32.163	0.049	0.049	0.000	0.000	0.000	0.000
57	C	62	ILE	0	0.019	0.020	31.007	-0.172	-0.172	0.000	0.000	0.000	0.000
58	C	63	GLY	0	0.028	0.014	27.023	0.108	0.108	0.000	0.000	0.000	0.000
59	C	64	LEU	0	0.000	0.002	27.206	-0.175	-0.175	0.000	0.000	0.000	0.000
60	C	65	VAL	0	0.021	0.003	21.286	-0.123	-0.123	0.000	0.000	0.000	0.000
61	C	66	VAL	0	-0.030	-0.018	23.241	0.287	0.287	0.000	0.000	0.000	0.000
62	C	67	SER	0	-0.036	-0.018	19.748	-0.067	-0.067	0.000	0.000	0.000	0.000
63	C	68	SER	0	0.038	0.004	16.882	0.026	0.026	0.000	0.000	0.000	0.000
64	C	69	SER	0	-0.039	-0.006	13.169	0.096	0.096	0.000	0.000	0.000	0.000
65	C	70	CYS	0	0.006	0.006	10.062	-0.810	-0.810	0.000	0.000	0.000	0.000
66	C	71	ASP	-1	-0.852	-0.890	6.687	-24.014	-24.014	0.000	0.000	0.000	0.000
67	C	72	TYR	0	-0.025	-0.046	6.918	-2.370	-2.370	0.000	0.000	0.000	0.000
68	C	73	PHE	0	-0.033	-0.026	2.504	-1.164	2.140	2.928	-1.601	-4.631	-0.013
69	C	74	ALA	0	-0.014	-0.011	3.109	-1.747	-0.831	0.322	-0.297	-0.941	0.001
70	C	75	PRO	0	-0.014	0.009	4.943	0.229	0.312	-0.001	-0.005	-0.076	0.000
71	C	76	VAL	0	0.015	0.002	6.805	-2.948	-2.948	0.000	0.000	0.000	0.000
72	C	77	ALA	0	0.045	0.024	9.166	1.775	1.775	0.000	0.000	0.000	0.000
73	C	78	PHE	0	0.012	0.026	12.881	0.060	0.060	0.000	0.000	0.000	0.000
74	C	79	PRO	0	-0.043	-0.026	15.907	0.183	0.183	0.000	0.000	0.000	0.000
75	C	80	GLN	0	0.030	0.000	9.350	-0.522	-0.522	0.000	0.000	0.000	0.000
76	C	81	ARG	1	0.822	0.878	13.474	17.567	17.567	0.000	0.000	0.000	0.000
77	C	82	ILE	0	0.013	0.011	9.966	-2.051	-2.051	0.000	0.000	0.000	0.000
78	C	83	GLU	-1	-0.785	-0.872	10.628	-21.756	-21.756	0.000	0.000	0.000	0.000
79	C	84	MET	0	-0.045	0.005	10.425	-3.018	-3.018	0.000	0.000	0.000	0.000
80	C	85	GLY	0	0.018	0.015	11.176	1.536	1.536	0.000	0.000	0.000	0.000
81	C	86	LEU	0	-0.030	-0.026	12.302	-0.625	-0.625	0.000	0.000	0.000	0.000
82	C	87	ARG	1	0.854	0.918	8.092	25.102	25.102	0.000	0.000	0.000	0.000
83	C	88	VAL	0	0.009	-0.006	15.313	-0.005	-0.005	0.000	0.000	0.000	0.000
84	C	89	ALA	0	0.003	0.010	14.570	0.257	0.257	0.000	0.000	0.000	0.000
85	C	90	ARG	1	0.886	0.938	16.630	13.244	13.244	0.000	0.000	0.000	0.000
86	C	91	LEU	0	0.050	0.026	20.167	-0.132	-0.132	0.000	0.000	0.000	0.000
87	C	92	GLY	0	0.006	0.007	23.555	0.221	0.221	0.000	0.000	0.000	0.000
88	C	93	ASN	0	-0.017	-0.005	26.656	0.007	0.007	0.000	0.000	0.000	0.000
89	C	94	SER	0	0.071	0.018	29.563	0.092	0.092	0.000	0.000	0.000	0.000
90	C	95	SER	0	-0.022	0.000	24.734	-0.207	-0.207	0.000	0.000	0.000	0.000
91	C	96	VAL	0	0.017	0.015	20.919	0.140	0.140	0.000	0.000	0.000	0.000
92	C	97	GLN	0	-0.016	-0.005	15.162	0.750	0.750	0.000	0.000	0.000	0.000
93	C	98	TYR	0	0.037	0.001	16.618	-0.237	-0.237	0.000	0.000	0.000	0.000
94	C	99	GLU	-1	-0.831	-0.909	10.246	-23.239	-23.239	0.000	0.000	0.000	0.000
95	C	100	LEU	0	0.010	-0.006	11.124	0.351	0.351	0.000	0.000	0.000	0.000
96	C	101	ALA	0	-0.005	-0.007	6.926	-1.915	-1.915	0.000	0.000	0.000	0.000
97	C	102	LEU	0	0.005	0.020	7.462	2.932	2.932	0.000	0.000	0.000	0.000
98	C	103	PHE	0	-0.006	-0.007	5.758	-7.219	-7.219	0.000	0.000	0.000	0.000
99	C	104	LEU	0	0.054	0.017	5.719	3.982	3.982	0.000	0.000	0.000	0.000
100	C	105	GLU	-1	-0.780	-0.851	8.282	-19.939	-19.939	0.000	0.000	0.000	0.000
101	C	106	GLY	0	0.002	0.004	10.961	-0.445	-0.445	0.000	0.000	0.000	0.000
102	C	107	GLN	0	-0.078	-0.036	6.400	-1.567	-1.567	0.000	0.000	0.000	0.000
103	C	108	ARG	1	0.911	0.943	6.873	34.301	34.301	0.000	0.000	0.000	0.000
104	C	109	GLU	-1	-0.876	-0.932	1.786	-98.252	-101.340	18.413	-6.807	-8.518	-0.075
105	C	110	ALA	0	0.018	0.022	3.079	-7.925	-5.101	0.173	-1.389	-1.608	-0.008
106	C	111	CYS	0	-0.050	-0.004	1.847	-43.361	-47.324	16.587	-6.516	-6.108	-0.073
107	C	112	ALA	0	0.042	0.024	3.055	4.001	3.751	0.006	0.480	-0.236	0.000
108	C	113	ALA	0	0.005	0.002	5.494	-0.590	-0.590	0.000	0.000	0.000	0.000
109	C	114	GLY	0	0.023	0.017	7.215	1.222	1.222	0.000	0.000	0.000	0.000
110	C	115	ARG	1	0.760	0.869	8.450	23.200	23.200	0.000	0.000	0.000	0.000
111	C	116	PHE	0	0.031	0.005	13.459	0.306	0.306	0.000	0.000	0.000	0.000
112	C	117	VAL	0	-0.031	-0.009	17.214	0.056	0.056	0.000	0.000	0.000	0.000
113	C	118	HIS	0	0.074	0.058	20.407	0.217	0.217	0.000	0.000	0.000	0.000
114	C	119	VAL	0	-0.028	-0.028	23.669	0.061	0.061	0.000	0.000	0.000	0.000
115	C	120	PHE	0	0.023	0.009	25.327	0.078	0.078	0.000	0.000	0.000	0.000
116	C	121	VAL	0	-0.025	-0.014	29.657	0.230	0.230	0.000	0.000	0.000	0.000
117	C	122	GLU	-1	-0.758	-0.837	33.088	-7.629	-7.629	0.000	0.000	0.000	0.000
118	C	123	ARG	1	0.798	0.874	34.812	8.800	8.800	0.000	0.000	0.000	0.000
119	C	124	ARG	1	0.912	0.955	36.766	7.386	7.386	0.000	0.000	0.000	0.000
120	C	125	SER	0	-0.037	-0.044	39.032	0.122	0.122	0.000	0.000	0.000	0.000
121	C	126	SER	0	-0.020	-0.007	34.538	-0.070	-0.070	0.000	0.000	0.000	0.000
122	C	127	ARG	1	0.861	0.921	34.680	7.338	7.338	0.000	0.000	0.000	0.000
123	C	128	PRO	0	0.003	-0.007	32.085	-0.049	-0.049	0.000	0.000	0.000	0.000
124	C	129	VAL	0	0.007	0.015	33.033	0.301	0.301	0.000	0.000	0.000	0.000
125	C	130	ALA	0	-0.007	0.018	32.452	-0.287	-0.287	0.000	0.000	0.000	0.000
126	C	131	ILE	0	-0.020	-0.014	26.482	0.080	0.080	0.000	0.000	0.000	0.000
127	C	132	PRO	0	0.046	0.013	30.788	0.104	0.104	0.000	0.000	0.000	0.000
128	C	133	GLN	0	-0.049	-0.038	31.404	-0.162	-0.162	0.000	0.000	0.000	0.000
129	C	134	GLU	-1	-0.853	-0.922	31.382	-9.313	-9.313	0.000	0.000	0.000	0.000
130	C	135	LEU	0	0.011	0.008	27.891	-0.370	-0.370	0.000	0.000	0.000	0.000
131	C	136	ARG	1	0.768	0.878	27.063	9.473	9.473	0.000	0.000	0.000	0.000
132	C	137	ASP	-1	-0.820	-0.903	27.035	-9.926	-9.926	0.000	0.000	0.000	0.000
133	C	138	ALA	0	0.012	0.013	26.158	-0.336	-0.336	0.000	0.000	0.000	0.000
134	C	139	LEU	0	-0.021	-0.015	22.167	-0.659	-0.659	0.000	0.000	0.000	0.000
135	C	140	ALA	0	0.014	0.012	22.348	-0.564	-0.564	0.000	0.000	0.000	0.000
136	C	141	ALA	0	-0.030	-0.009	23.003	-0.313	-0.313	0.000	0.000	0.000	0.000
137	C	142	LEU	0	-0.009	0.003	18.335	-0.692	-0.692	0.000	0.000	0.000	0.000
138	C	143	GLN	0	-0.029	-0.012	17.923	-0.513	-0.513	0.000	0.000	0.000	0.000
139	C	144	SER	0	0.011	0.003	15.683	-0.209	-0.209	0.000	0.000	0.000	0.000
140	C	145	SER	0	-0.044	-0.010	17.395	-0.182	-0.182	0.000	0.000	0.000	0.000

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