FMO DATABASE

FMODB ID: 766LK

Calculation Name: 2IO2-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2IO2

Chain ID: C

ChEMBL ID:

UniProt ID: P46060

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	156
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1222577.32266
FMO2-HF: Nuclear repulsion	1162838.15111
FMO2-HF: Total energy	-59739.17155
FMO2-MP2: Total energy	-59914.037516

3D Structure Molmil

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:432:ALA)

Summations of interaction energy for fragment #1(C:432:ALA)

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.
-4.938	-1.384	0.292	-1.679	-2.168	0.008

Interaction energy analysis for fragmet #1(C:432:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.001

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	434	VAL	0	0.027	0.014	3.322	-3.257	-0.699	0.154	-1.309	-1.403	0.008
4	C	435	SER	0	-0.025	-0.018	2.882	-2.439	-1.908	0.140	-0.210	-0.462	0.000
5	C	436	THR	0	0.029	0.014	4.103	-0.249	0.126	-0.001	-0.158	-0.216	0.000
6	C	437	PHE	0	0.005	-0.022	5.962	0.016	0.016	0.000	0.000	0.000	0.000
7	C	438	LEU	0	-0.028	-0.019	7.842	-0.114	-0.114	0.000	0.000	0.000	0.000
8	C	439	ALA	0	-0.048	-0.006	8.393	-0.088	-0.088	0.000	0.000	0.000	0.000
9	C	440	PHE	0	-0.016	-0.021	10.175	-0.019	-0.019	0.000	0.000	0.000	0.000
10	C	441	PRO	0	-0.001	0.017	12.509	-0.050	-0.050	0.000	0.000	0.000	0.000
11	C	442	SER	0	-0.008	-0.029	13.521	-0.066	-0.066	0.000	0.000	0.000	0.000
12	C	443	PRO	0	0.059	0.012	15.043	0.034	0.034	0.000	0.000	0.000	0.000
13	C	444	GLU	-1	-0.881	-0.954	15.617	-0.044	-0.044	0.000	0.000	0.000	0.000
14	C	445	LYS	1	0.877	0.968	9.399	0.075	0.075	0.000	0.000	0.000	0.000
15	C	446	LEU	0	0.024	0.015	11.123	0.056	0.056	0.000	0.000	0.000	0.000
16	C	447	LEU	0	0.045	0.014	12.836	0.045	0.045	0.000	0.000	0.000	0.000
17	C	448	ARG	1	0.863	0.956	11.093	0.124	0.124	0.000	0.000	0.000	0.000
18	C	449	LEU	0	-0.001	0.016	7.378	0.060	0.060	0.000	0.000	0.000	0.000
19	C	450	GLY	0	-0.023	-0.010	10.441	0.075	0.075	0.000	0.000	0.000	0.000
20	C	451	PRO	0	0.038	-0.001	13.491	0.074	0.074	0.000	0.000	0.000	0.000
21	C	452	LYS	1	0.956	0.983	10.548	-0.313	-0.313	0.000	0.000	0.000	0.000
22	C	453	SER	0	0.038	0.007	9.886	0.155	0.155	0.000	0.000	0.000	0.000
23	C	454	SER	0	0.039	0.025	10.956	0.143	0.143	0.000	0.000	0.000	0.000
24	C	455	VAL	0	0.060	0.004	13.108	0.069	0.069	0.000	0.000	0.000	0.000
25	C	456	LEU	0	-0.034	0.008	6.137	0.074	0.074	0.000	0.000	0.000	0.000
26	C	457	ILE	0	-0.004	-0.014	8.643	0.401	0.401	0.000	0.000	0.000	0.000
27	C	458	ALA	0	-0.002	0.017	9.907	-0.015	-0.015	0.000	0.000	0.000	0.000
28	C	459	GLN	0	-0.011	-0.012	10.218	0.012	0.012	0.000	0.000	0.000	0.000
29	C	460	GLN	0	-0.070	-0.019	4.748	1.061	1.151	-0.001	-0.002	-0.087	0.000
30	C	461	THR	0	-0.006	-0.011	8.720	-0.049	-0.049	0.000	0.000	0.000	0.000
31	C	462	ASP	-1	-0.889	-0.935	11.923	0.281	0.281	0.000	0.000	0.000	0.000
32	C	463	THR	0	-0.003	-0.014	14.488	-0.012	-0.012	0.000	0.000	0.000	0.000
33	C	464	SER	0	-0.028	-0.024	17.979	-0.044	-0.044	0.000	0.000	0.000	0.000
34	C	465	ASP	-1	-0.793	-0.897	19.221	0.209	0.209	0.000	0.000	0.000	0.000
35	C	466	PRO	0	-0.040	-0.042	19.701	0.029	0.029	0.000	0.000	0.000	0.000
36	C	467	GLU	-1	-0.844	-0.933	20.028	0.194	0.194	0.000	0.000	0.000	0.000
37	C	468	LYS	1	0.919	0.962	12.421	-0.494	-0.494	0.000	0.000	0.000	0.000
38	C	469	VAL	0	0.045	0.033	15.819	0.057	0.057	0.000	0.000	0.000	0.000
39	C	470	VAL	0	0.015	0.028	17.845	0.019	0.019	0.000	0.000	0.000	0.000
40	C	471	SER	0	-0.051	-0.030	15.818	0.014	0.014	0.000	0.000	0.000	0.000
41	C	472	ALA	0	-0.021	-0.005	13.981	0.009	0.009	0.000	0.000	0.000	0.000
42	C	473	PHE	0	0.011	-0.016	15.098	-0.010	-0.010	0.000	0.000	0.000	0.000
43	C	474	LEU	0	-0.020	-0.007	18.229	-0.024	-0.024	0.000	0.000	0.000	0.000
44	C	475	LYS	1	0.948	0.989	12.236	-0.379	-0.379	0.000	0.000	0.000	0.000
45	C	476	VAL	0	0.027	0.041	13.732	-0.018	-0.018	0.000	0.000	0.000	0.000
46	C	477	SER	0	0.041	-0.005	15.880	-0.041	-0.041	0.000	0.000	0.000	0.000
47	C	478	SER	0	-0.166	-0.087	17.040	-0.038	-0.038	0.000	0.000	0.000	0.000
48	C	479	VAL	0	-0.002	0.007	15.616	-0.032	-0.032	0.000	0.000	0.000	0.000
49	C	480	PHE	0	-0.043	-0.014	18.957	-0.024	-0.024	0.000	0.000	0.000	0.000
50	C	481	LYS	1	0.982	0.967	22.128	-0.071	-0.071	0.000	0.000	0.000	0.000
51	C	482	ASP	-1	-0.937	-0.957	24.689	0.088	0.088	0.000	0.000	0.000	0.000
52	C	483	GLU	-1	-0.810	-0.899	24.621	0.065	0.065	0.000	0.000	0.000	0.000
53	C	484	ALA	0	0.006	0.013	24.308	0.014	0.014	0.000	0.000	0.000	0.000
54	C	485	THR	0	0.011	-0.016	20.311	0.019	0.019	0.000	0.000	0.000	0.000
55	C	486	VAL	0	-0.020	-0.030	19.391	0.025	0.025	0.000	0.000	0.000	0.000
56	C	487	ARG	1	0.885	0.950	20.529	-0.087	-0.087	0.000	0.000	0.000	0.000
57	C	488	MET	0	0.029	0.012	20.905	0.012	0.012	0.000	0.000	0.000	0.000
58	C	489	ALA	0	-0.001	0.017	17.045	0.025	0.025	0.000	0.000	0.000	0.000
59	C	490	VAL	0	0.000	-0.001	17.820	0.045	0.045	0.000	0.000	0.000	0.000
60	C	491	GLN	0	-0.017	0.001	18.839	0.015	0.015	0.000	0.000	0.000	0.000
61	C	492	ASP	-1	-0.767	-0.879	19.095	0.259	0.259	0.000	0.000	0.000	0.000
62	C	493	ALA	0	-0.112	-0.058	15.133	0.045	0.045	0.000	0.000	0.000	0.000
63	C	494	VAL	0	-0.051	-0.039	16.671	0.042	0.042	0.000	0.000	0.000	0.000
64	C	495	ASP	-1	-0.885	-0.947	18.720	0.256	0.256	0.000	0.000	0.000	0.000
65	C	496	ALA	0	-0.043	-0.008	15.712	0.000	0.000	0.000	0.000	0.000	0.000
66	C	497	LEU	0	-0.034	-0.043	14.756	0.002	0.002	0.000	0.000	0.000	0.000
67	C	498	MET	0	-0.002	-0.012	16.854	-0.014	-0.014	0.000	0.000	0.000	0.000
68	C	499	GLN	0	-0.022	0.014	20.360	-0.041	-0.041	0.000	0.000	0.000	0.000
69	C	500	LYS	1	0.842	0.931	13.300	-0.633	-0.633	0.000	0.000	0.000	0.000
70	C	501	ALA	0	-0.041	-0.009	19.084	-0.014	-0.014	0.000	0.000	0.000	0.000
71	C	502	PHE	0	-0.002	-0.006	20.332	-0.025	-0.025	0.000	0.000	0.000	0.000
72	C	503	ASN	0	-0.048	-0.014	22.451	-0.017	-0.017	0.000	0.000	0.000	0.000
73	C	504	SER	0	-0.010	-0.027	21.576	0.010	0.010	0.000	0.000	0.000	0.000
74	C	505	SER	0	0.031	0.019	23.735	-0.002	-0.002	0.000	0.000	0.000	0.000
75	C	506	SER	0	-0.078	-0.021	22.256	-0.008	-0.008	0.000	0.000	0.000	0.000
76	C	507	PHE	0	0.055	0.040	21.479	0.012	0.012	0.000	0.000	0.000	0.000
77	C	508	ASN	0	0.086	0.063	24.442	-0.015	-0.015	0.000	0.000	0.000	0.000
78	C	509	SER	0	0.043	0.000	26.448	0.003	0.003	0.000	0.000	0.000	0.000
79	C	510	ASN	0	0.023	0.012	27.417	0.000	0.000	0.000	0.000	0.000	0.000
80	C	511	THR	0	0.003	-0.001	25.747	-0.006	-0.006	0.000	0.000	0.000	0.000
81	C	512	PHE	0	0.089	0.042	21.437	-0.005	-0.005	0.000	0.000	0.000	0.000
82	C	513	LEU	0	0.030	0.021	25.325	-0.003	-0.003	0.000	0.000	0.000	0.000
83	C	514	THR	0	-0.031	-0.050	27.900	-0.008	-0.008	0.000	0.000	0.000	0.000
84	C	515	ARG	1	0.902	0.947	24.720	-0.138	-0.138	0.000	0.000	0.000	0.000
85	C	516	LEU	0	-0.002	0.020	23.284	0.000	0.000	0.000	0.000	0.000	0.000
86	C	517	LEU	0	-0.021	-0.014	25.740	-0.008	-0.008	0.000	0.000	0.000	0.000
87	C	518	VAL	0	-0.053	-0.025	28.360	-0.010	-0.010	0.000	0.000	0.000	0.000
88	C	519	HIS	0	0.022	0.026	22.495	-0.018	-0.018	0.000	0.000	0.000	0.000
89	C	520	MET	0	-0.087	-0.030	26.205	-0.006	-0.006	0.000	0.000	0.000	0.000
90	C	521	GLY	0	0.020	0.008	28.029	-0.009	-0.009	0.000	0.000	0.000	0.000
91	C	522	LEU	0	-0.075	-0.038	30.922	-0.008	-0.008	0.000	0.000	0.000	0.000
92	C	523	LEU	0	-0.020	-0.009	32.157	-0.006	-0.006	0.000	0.000	0.000	0.000
93	C	524	LYS	1	0.931	0.967	32.831	-0.069	-0.069	0.000	0.000	0.000	0.000
94	C	525	SER	0	0.000	-0.006	33.916	-0.003	-0.003	0.000	0.000	0.000	0.000
95	C	526	GLU	-1	-0.865	-0.948	34.737	0.047	0.047	0.000	0.000	0.000	0.000
96	C	527	ASP	-1	-0.910	-0.933	38.481	0.047	0.047	0.000	0.000	0.000	0.000
97	C	528	LYS	1	0.963	0.960	38.455	-0.064	-0.064	0.000	0.000	0.000	0.000
98	C	529	VAL	0	0.019	0.013	42.936	-0.002	-0.002	0.000	0.000	0.000	0.000
99	C	530	LYS	1	0.954	0.987	45.077	-0.037	-0.037	0.000	0.000	0.000	0.000
100	C	531	ALA	0	0.024	0.002	43.592	-0.002	-0.002	0.000	0.000	0.000	0.000
101	C	532	ILE	0	-0.001	-0.003	45.746	-0.002	-0.002	0.000	0.000	0.000	0.000
102	C	533	ALA	0	-0.013	-0.018	48.240	-0.002	-0.002	0.000	0.000	0.000	0.000
103	C	534	ASN	0	-0.060	-0.029	48.150	0.000	0.000	0.000	0.000	0.000	0.000
104	C	535	LEU	0	0.053	0.028	47.276	-0.002	-0.002	0.000	0.000	0.000	0.000
105	C	536	TYR	0	0.016	0.020	51.271	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	537	GLY	0	0.021	0.026	54.290	-0.001	-0.001	0.000	0.000	0.000	0.000
107	C	538	PRO	0	0.017	-0.013	52.886	-0.001	-0.001	0.000	0.000	0.000	0.000
108	C	539	LEU	0	-0.001	0.008	52.052	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	540	MET	0	-0.025	0.006	55.024	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	541	ALA	0	-0.007	-0.021	58.200	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	542	LEU	0	-0.019	-0.017	54.047	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	543	ASN	0	-0.007	-0.002	56.597	0.000	0.000	0.000	0.000	0.000	0.000
113	C	544	HIS	0	0.101	0.039	59.082	-0.001	-0.001	0.000	0.000	0.000	0.000
114	C	545	MET	0	-0.058	-0.019	58.569	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	546	VAL	0	-0.059	-0.030	58.148	-0.001	-0.001	0.000	0.000	0.000	0.000
116	C	547	GLN	0	-0.077	-0.050	61.543	0.000	0.000	0.000	0.000	0.000	0.000
117	C	548	GLN	0	0.013	0.029	64.539	0.000	0.000	0.000	0.000	0.000	0.000
118	C	549	ASP	-1	-0.888	-0.959	66.811	0.012	0.012	0.000	0.000	0.000	0.000
119	C	550	TYR	0	-0.075	-0.031	64.652	0.000	0.000	0.000	0.000	0.000	0.000
120	C	551	PHE	0	-0.006	0.014	59.081	0.000	0.000	0.000	0.000	0.000	0.000
121	C	552	PRO	0	0.040	0.010	62.690	0.000	0.000	0.000	0.000	0.000	0.000
122	C	553	LYS	1	1.042	1.006	63.195	-0.011	-0.011	0.000	0.000	0.000	0.000
123	C	554	ALA	0	0.005	0.002	62.265	0.000	0.000	0.000	0.000	0.000	0.000
124	C	555	LEU	0	-0.017	-0.008	57.849	0.000	0.000	0.000	0.000	0.000	0.000
125	C	556	ALA	0	0.029	0.033	57.962	0.001	0.001	0.000	0.000	0.000	0.000
126	C	557	PRO	0	-0.015	-0.002	57.112	0.001	0.001	0.000	0.000	0.000	0.000
127	C	558	LEU	0	0.027	0.017	53.691	0.001	0.001	0.000	0.000	0.000	0.000
128	C	559	LEU	0	0.037	0.011	53.054	0.001	0.001	0.000	0.000	0.000	0.000
129	C	560	LEU	0	0.025	0.014	52.443	0.001	0.001	0.000	0.000	0.000	0.000
130	C	561	ALA	0	-0.013	-0.003	51.598	0.001	0.001	0.000	0.000	0.000	0.000
131	C	562	PHE	0	-0.067	-0.050	47.681	0.000	0.000	0.000	0.000	0.000	0.000
132	C	563	VAL	0	-0.015	0.000	47.682	0.001	0.001	0.000	0.000	0.000	0.000
133	C	564	THR	0	-0.035	-0.022	47.649	0.002	0.002	0.000	0.000	0.000	0.000
134	C	565	LYS	1	0.910	0.960	44.527	-0.016	-0.016	0.000	0.000	0.000	0.000
135	C	566	PRO	0	0.076	0.024	39.870	0.001	0.001	0.000	0.000	0.000	0.000
136	C	567	ASN	0	-0.062	-0.038	38.067	0.002	0.002	0.000	0.000	0.000	0.000
137	C	568	SER	0	0.013	0.003	40.616	0.000	0.000	0.000	0.000	0.000	0.000
138	C	569	ALA	0	-0.024	0.019	42.607	0.000	0.000	0.000	0.000	0.000	0.000
139	C	570	LEU	0	-0.041	-0.026	36.883	0.002	0.002	0.000	0.000	0.000	0.000
140	C	571	GLU	-1	-0.896	-0.937	38.672	0.048	0.048	0.000	0.000	0.000	0.000
141	C	572	SER	0	0.026	0.005	33.199	0.003	0.003	0.000	0.000	0.000	0.000
142	C	573	SER	0	0.058	0.019	33.351	0.003	0.003	0.000	0.000	0.000	0.000
143	C	574	SER	0	-0.036	-0.028	34.410	0.005	0.005	0.000	0.000	0.000	0.000
144	C	575	PHE	0	0.020	0.029	33.520	-0.001	-0.001	0.000	0.000	0.000	0.000
145	C	576	ALA	0	0.004	0.005	31.794	0.003	0.003	0.000	0.000	0.000	0.000
146	C	577	ARG	1	0.975	0.971	33.495	-0.066	-0.066	0.000	0.000	0.000	0.000
147	C	578	HIS	0	0.008	0.000	35.667	0.000	0.000	0.000	0.000	0.000	0.000
148	C	579	SER	0	0.033	0.031	33.722	0.000	0.000	0.000	0.000	0.000	0.000
149	C	580	LEU	0	0.006	-0.007	31.618	0.002	0.002	0.000	0.000	0.000	0.000
150	C	581	LEU	0	0.001	0.005	34.319	0.002	0.002	0.000	0.000	0.000	0.000
151	C	582	GLN	0	-0.001	0.002	37.499	0.002	0.002	0.000	0.000	0.000	0.000
152	C	583	THR	0	-0.009	-0.007	33.038	0.002	0.002	0.000	0.000	0.000	0.000
153	C	584	LEU	0	0.011	0.019	33.820	0.000	0.000	0.000	0.000	0.000	0.000
154	C	585	TYR	0	-0.102	-0.049	36.876	-0.001	-0.001	0.000	0.000	0.000	0.000
155	C	586	LYS	1	0.901	0.923	38.009	-0.091	-0.091	0.000	0.000	0.000	0.000
156	C	587	VAL	0	-0.007	0.027	39.055	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(C:432:ALA)