FMO DATABASE

FMODB ID: 534ZZ

Calculation Name: 2IOJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IOJ

Chain ID: A

ChEMBL ID:

UniProt ID: O29056

Base Structure: X-ray

Registration Date: 2023-06-19

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	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1001583.359165
FMO2-HF: Nuclear repulsion	955407.978056
FMO2-HF: Total energy	-46175.381109
FMO2-MP2: Total energy	-46309.74499

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:206:GLY)

Summations of interaction energy for fragment #1(A:206:GLY)

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.
-9.583	-6.715	5.179	-3.938	-4.108	-0.015

Interaction energy analysis for fragmet #1(A:206:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.023

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	A	208	SER	0	0.002	-0.039	3.878	0.753	1.986	-0.009	-0.645	-0.579	0.001
4	A	209	VAL	0	-0.009	-0.028	7.122	0.147	0.147	0.000	0.000	0.000	0.000
5	A	210	GLU	-1	-0.755	-0.830	9.774	-0.635	-0.635	0.000	0.000	0.000	0.000
6	A	211	GLU	-1	-0.809	-0.870	7.315	-3.745	-3.745	0.000	0.000	0.000	0.000
7	A	212	ILE	0	-0.028	-0.015	5.853	0.321	0.321	0.000	0.000	0.000	0.000
8	A	213	ARG	1	0.813	0.875	9.769	0.872	0.872	0.000	0.000	0.000	0.000
9	A	214	GLU	-1	-0.954	-0.972	13.070	-0.742	-0.742	0.000	0.000	0.000	0.000
10	A	215	ALA	0	-0.011	0.003	11.156	0.134	0.134	0.000	0.000	0.000	0.000
11	A	216	VAL	0	-0.085	-0.055	12.891	0.144	0.144	0.000	0.000	0.000	0.000
12	A	217	SER	0	-0.045	-0.016	15.260	0.095	0.095	0.000	0.000	0.000	0.000
13	A	218	GLY	0	0.028	0.028	16.717	0.050	0.050	0.000	0.000	0.000	0.000
14	A	219	GLU	-1	-0.946	-0.969	18.241	-0.295	-0.295	0.000	0.000	0.000	0.000
15	A	220	TYR	0	-0.017	-0.049	14.434	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	221	LEU	0	0.017	0.012	19.720	0.024	0.024	0.000	0.000	0.000	0.000
17	A	222	ILE	0	-0.034	-0.016	19.225	0.026	0.026	0.000	0.000	0.000	0.000
18	A	223	GLU	-1	-0.905	-0.947	18.279	-0.382	-0.382	0.000	0.000	0.000	0.000
19	A	224	PRO	0	-0.041	-0.014	13.895	0.043	0.043	0.000	0.000	0.000	0.000
20	A	225	ARG	1	0.852	0.919	15.966	0.184	0.184	0.000	0.000	0.000	0.000
21	A	226	GLU	-1	-0.873	-0.921	13.600	-0.262	-0.262	0.000	0.000	0.000	0.000
22	A	227	GLU	-1	-0.817	-0.906	9.285	-1.532	-1.532	0.000	0.000	0.000	0.000
23	A	228	LYS	1	0.787	0.864	9.135	0.378	0.378	0.000	0.000	0.000	0.000
24	A	229	MET	0	-0.016	0.013	3.533	0.233	0.497	0.018	-0.085	-0.197	0.000
25	A	230	VAL	0	-0.005	0.002	4.156	1.072	1.209	-0.001	-0.043	-0.093	0.000
26	A	231	GLU	-1	-0.822	-0.882	2.559	2.244	3.114	3.077	-2.387	-1.561	-0.019
27	A	232	GLN	0	-0.045	-0.024	3.604	0.201	0.111	0.003	0.164	-0.076	0.000
28	A	233	VAL	0	0.048	0.026	6.659	-0.448	-0.448	0.000	0.000	0.000	0.000
29	A	234	VAL	0	-0.008	-0.001	9.210	0.069	0.069	0.000	0.000	0.000	0.000
30	A	235	ILE	0	0.045	0.020	12.887	-0.100	-0.100	0.000	0.000	0.000	0.000
31	A	236	GLY	0	0.026	-0.009	15.697	0.019	0.019	0.000	0.000	0.000	0.000
32	A	237	ALA	0	0.041	0.029	18.511	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	238	MET	0	0.022	0.023	21.113	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	239	SER	0	0.023	0.011	24.051	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	240	PRO	0	0.129	0.065	22.926	0.023	0.023	0.000	0.000	0.000	0.000
36	A	241	GLN	0	0.093	0.047	22.441	0.040	0.040	0.000	0.000	0.000	0.000
37	A	242	SER	0	-0.068	-0.034	22.451	0.026	0.026	0.000	0.000	0.000	0.000
38	A	243	ALA	0	0.013	0.012	18.783	0.037	0.037	0.000	0.000	0.000	0.000
39	A	244	LEU	0	0.079	0.021	18.012	0.047	0.047	0.000	0.000	0.000	0.000
40	A	245	ARG	1	0.820	0.923	19.487	-0.238	-0.238	0.000	0.000	0.000	0.000
41	A	246	TYR	0	0.054	0.013	15.504	0.030	0.030	0.000	0.000	0.000	0.000
42	A	247	LEU	0	0.018	0.003	13.329	0.086	0.086	0.000	0.000	0.000	0.000
43	A	248	ARG	1	0.935	0.989	14.760	-0.299	-0.299	0.000	0.000	0.000	0.000
44	A	249	GLU	-1	-0.959	-0.965	15.233	0.560	0.560	0.000	0.000	0.000	0.000
45	A	250	ALA	0	-0.020	-0.020	10.632	0.169	0.169	0.000	0.000	0.000	0.000
46	A	251	ARG	1	0.850	0.914	6.702	-3.350	-3.350	0.000	0.000	0.000	0.000
47	A	252	ASN	0	-0.012	-0.025	6.234	-0.102	-0.102	0.000	0.000	0.000	0.000
48	A	253	ALA	0	0.049	0.038	6.690	0.124	0.124	0.000	0.000	0.000	0.000
49	A	254	ALA	0	0.049	0.026	8.993	-0.212	-0.212	0.000	0.000	0.000	0.000
50	A	255	LEU	0	-0.054	-0.023	10.491	0.134	0.134	0.000	0.000	0.000	0.000
51	A	256	VAL	0	0.029	0.017	12.727	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	257	THR	0	-0.096	-0.072	15.400	0.048	0.048	0.000	0.000	0.000	0.000
53	A	258	GLY	0	0.087	0.068	19.253	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	259	GLY	0	0.056	0.010	22.483	0.010	0.010	0.000	0.000	0.000	0.000
55	A	260	ASP	-1	-0.824	-0.931	23.577	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	261	ARG	1	0.776	0.906	23.040	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	262	SER	0	0.050	-0.005	24.286	0.007	0.007	0.000	0.000	0.000	0.000
58	A	263	ASP	-1	-0.873	-0.929	25.178	0.037	0.037	0.000	0.000	0.000	0.000
59	A	264	LEU	0	-0.085	-0.026	20.110	0.018	0.018	0.000	0.000	0.000	0.000
60	A	265	LEU	0	0.001	0.005	19.550	0.019	0.019	0.000	0.000	0.000	0.000
61	A	266	LEU	0	0.032	0.014	20.922	0.000	0.000	0.000	0.000	0.000	0.000
62	A	267	THR	0	-0.052	-0.041	22.463	0.008	0.008	0.000	0.000	0.000	0.000
63	A	268	ALA	0	-0.010	-0.025	17.332	0.022	0.022	0.000	0.000	0.000	0.000
64	A	269	LEU	0	0.018	0.015	17.960	0.017	0.017	0.000	0.000	0.000	0.000
65	A	270	GLU	-1	-0.822	-0.881	19.483	0.019	0.019	0.000	0.000	0.000	0.000
66	A	271	MET	0	-0.101	-0.035	16.628	0.017	0.017	0.000	0.000	0.000	0.000
67	A	272	PRO	0	0.018	0.008	16.527	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	273	ASN	0	-0.058	-0.041	12.182	-0.101	-0.101	0.000	0.000	0.000	0.000
69	A	274	VAL	0	0.004	0.014	11.174	0.093	0.093	0.000	0.000	0.000	0.000
70	A	275	ARG	1	0.783	0.879	8.121	-0.206	-0.206	0.000	0.000	0.000	0.000
71	A	276	CYS	0	-0.006	0.004	10.899	-0.127	-0.127	0.000	0.000	0.000	0.000
72	A	277	LEU	0	-0.030	-0.004	12.651	0.109	0.109	0.000	0.000	0.000	0.000
73	A	278	ILE	0	0.025	0.007	10.737	-0.051	-0.051	0.000	0.000	0.000	0.000
74	A	279	LEU	0	-0.016	-0.016	15.405	0.060	0.060	0.000	0.000	0.000	0.000
75	A	280	THR	0	-0.002	-0.021	18.198	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	281	GLY	0	0.002	-0.014	20.585	0.015	0.015	0.000	0.000	0.000	0.000
77	A	282	ASN	0	-0.016	-0.024	23.139	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	283	LEU	0	-0.049	-0.009	24.240	0.008	0.008	0.000	0.000	0.000	0.000
79	A	284	GLU	-1	-0.880	-0.940	24.128	-0.128	-0.128	0.000	0.000	0.000	0.000
80	A	285	PRO	0	-0.041	-0.012	22.884	0.016	0.016	0.000	0.000	0.000	0.000
81	A	286	VAL	0	-0.001	-0.004	25.757	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	287	GLN	0	0.074	0.026	27.153	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	288	LEU	0	0.008	0.007	27.828	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	289	VAL	0	0.004	-0.003	22.266	0.004	0.004	0.000	0.000	0.000	0.000
85	A	290	LEU	0	0.024	0.022	23.032	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	291	THR	0	-0.001	-0.007	23.927	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	292	LYS	1	0.794	0.896	22.549	0.002	0.002	0.000	0.000	0.000	0.000
88	A	293	ALA	0	-0.006	-0.009	19.833	0.006	0.006	0.000	0.000	0.000	0.000
89	A	294	GLU	-1	-0.839	-0.913	20.206	-0.205	-0.205	0.000	0.000	0.000	0.000
90	A	295	GLU	-1	-0.883	-0.948	22.286	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	296	ARG	1	0.791	0.884	17.718	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	297	GLY	0	-0.011	0.005	18.193	0.003	0.003	0.000	0.000	0.000	0.000
93	A	298	VAL	0	-0.094	-0.035	14.600	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	299	PRO	0	0.048	0.028	13.121	0.017	0.017	0.000	0.000	0.000	0.000
95	A	300	VAL	0	-0.009	-0.019	15.474	0.028	0.028	0.000	0.000	0.000	0.000
96	A	301	ILE	0	0.005	0.012	12.627	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	302	LEU	0	-0.016	0.011	16.851	0.042	0.042	0.000	0.000	0.000	0.000
98	A	303	THR	0	0.002	-0.030	17.500	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	304	GLY	0	0.052	0.037	20.057	0.032	0.032	0.000	0.000	0.000	0.000
100	A	305	HIS	0	-0.059	-0.023	17.817	0.061	0.061	0.000	0.000	0.000	0.000
101	A	306	ASP	-1	-0.726	-0.849	21.057	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	307	THR	0	0.019	-0.001	18.067	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	308	LEU	0	-0.018	0.006	18.177	0.008	0.008	0.000	0.000	0.000	0.000
104	A	309	THR	0	-0.011	-0.021	18.782	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	310	ALA	0	0.032	0.009	15.905	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	311	VAL	0	-0.020	-0.016	14.258	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	312	SER	0	-0.010	-0.009	14.022	0.003	0.003	0.000	0.000	0.000	0.000
108	A	313	ARG	1	0.884	0.963	14.335	0.226	0.226	0.000	0.000	0.000	0.000
109	A	314	LEU	0	0.045	0.017	9.602	-0.089	-0.089	0.000	0.000	0.000	0.000
110	A	315	GLU	-1	-0.876	-0.940	9.605	0.193	0.193	0.000	0.000	0.000	0.000
111	A	316	SER	0	-0.065	-0.045	11.386	0.047	0.047	0.000	0.000	0.000	0.000
112	A	317	VAL	0	0.008	0.021	7.804	-0.058	-0.058	0.000	0.000	0.000	0.000
113	A	318	PHE	0	0.080	0.019	2.303	0.803	1.068	2.093	-0.889	-1.469	0.003
114	A	319	GLY	0	0.040	0.048	7.948	0.236	0.236	0.000	0.000	0.000	0.000
115	A	320	ARG	1	0.815	0.907	4.006	-5.384	-5.242	-0.001	-0.047	-0.094	0.000
116	A	321	THR	0	-0.002	0.009	4.407	-0.001	0.046	-0.001	-0.006	-0.039	0.000
117	A	322	ARG	1	0.815	0.911	7.759	-0.452	-0.452	0.000	0.000	0.000	0.000
118	A	323	ILE	0	0.012	0.009	10.720	-0.072	-0.072	0.000	0.000	0.000	0.000
119	A	324	ARG	1	0.839	0.916	13.098	-0.325	-0.325	0.000	0.000	0.000	0.000
120	A	325	GLY	0	-0.037	-0.003	16.495	-0.031	-0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:206:GLY)