FMO DATABASE

FMODB ID: 988J2

Calculation Name: 2IPQ-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IPQ

Chain ID: X

ChEMBL ID:

UniProt ID: Q8Z1C5

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:

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	122
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1072770.232716
FMO2-HF: Nuclear repulsion	1023149.521723
FMO2-HF: Total energy	-49620.710993
FMO2-MP2: Total energy	-49764.270008

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(X:396:LEU)

Summations of interaction energy for fragment #1(X:396:LEU)

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.
-15.603	-5.833	5.994	-6.001	-9.762	-0.028

Interaction energy analysis for fragmet #1(X:396:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : 0.013

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	X	398	SER	0	-0.009	-0.021	3.610	-0.812	2.219	-0.007	-1.661	-1.363	0.006
4	X	399	THR	0	0.022	0.005	6.079	0.427	0.427	0.000	0.000	0.000	0.000
5	X	400	GLU	-1	-0.778	-0.841	2.367	-11.133	-7.174	3.956	-3.401	-4.514	-0.036
6	X	401	LEU	0	-0.040	-0.025	2.420	-1.337	0.437	1.397	-0.708	-2.463	0.001
7	X	402	GLY	0	0.020	0.006	3.893	-0.121	0.101	0.014	-0.023	-0.212	0.000
8	X	403	ASP	-1	-0.842	-0.941	6.523	0.118	0.118	0.000	0.000	0.000	0.000
9	X	404	LEU	0	-0.048	-0.016	2.826	-0.764	-0.047	0.635	-0.207	-1.145	0.001
10	X	405	PHE	0	-0.017	-0.017	6.061	-0.136	-0.136	0.000	0.000	0.000	0.000
11	X	406	TRP	0	0.029	-0.004	7.874	-0.114	-0.114	0.000	0.000	0.000	0.000
12	X	407	SER	0	-0.016	-0.020	9.661	-0.090	-0.090	0.000	0.000	0.000	0.000
13	X	408	TRP	0	0.037	0.014	9.354	0.003	0.003	0.000	0.000	0.000	0.000
14	X	409	LEU	0	-0.017	-0.007	11.081	-0.071	-0.071	0.000	0.000	0.000	0.000
15	X	410	ARG	1	0.817	0.893	12.327	-0.329	-0.329	0.000	0.000	0.000	0.000
16	X	411	ASP	-1	-0.775	-0.896	13.824	0.281	0.281	0.000	0.000	0.000	0.000
17	X	412	GLY	0	0.061	0.037	15.094	-0.015	-0.015	0.000	0.000	0.000	0.000
18	X	413	LEU	0	-0.071	-0.040	16.535	-0.032	-0.032	0.000	0.000	0.000	0.000
19	X	414	ARG	1	0.853	0.908	18.544	-0.192	-0.192	0.000	0.000	0.000	0.000
20	X	415	GLU	-1	-0.929	-0.940	19.064	0.195	0.195	0.000	0.000	0.000	0.000
21	X	416	GLY	0	-0.076	-0.023	21.122	-0.006	-0.006	0.000	0.000	0.000	0.000
22	X	417	ASP	-1	-0.923	-0.961	16.607	0.386	0.386	0.000	0.000	0.000	0.000
23	X	418	ILE	0	-0.105	-0.041	14.514	0.028	0.028	0.000	0.000	0.000	0.000
24	X	419	PRO	0	-0.012	-0.018	18.856	-0.025	-0.025	0.000	0.000	0.000	0.000
25	X	420	VAL	0	0.020	0.002	21.489	0.008	0.008	0.000	0.000	0.000	0.000
26	X	421	ASN	0	0.004	0.002	23.762	-0.004	-0.004	0.000	0.000	0.000	0.000
27	X	422	THR	0	0.007	0.008	26.266	-0.010	-0.010	0.000	0.000	0.000	0.000
28	X	423	ALA	0	0.026	0.010	27.335	0.004	0.004	0.000	0.000	0.000	0.000
29	X	424	ASP	-1	-0.912	-0.964	25.636	0.165	0.165	0.000	0.000	0.000	0.000
30	X	425	ALA	0	-0.061	-0.003	22.810	0.020	0.020	0.000	0.000	0.000	0.000
31	X	426	CYS	0	-0.044	-0.029	18.929	-0.003	-0.003	0.000	0.000	0.000	0.000
32	X	427	VAL	0	0.024	0.012	18.578	-0.008	-0.008	0.000	0.000	0.000	0.000
33	X	428	HIS	0	0.036	0.036	21.433	-0.016	-0.016	0.000	0.000	0.000	0.000
34	X	429	LEU	0	0.009	0.028	24.354	-0.001	-0.001	0.000	0.000	0.000	0.000
35	X	430	THR	0	-0.043	-0.039	26.572	-0.005	-0.005	0.000	0.000	0.000	0.000
36	X	431	CYS	0	-0.029	-0.015	29.023	-0.004	-0.004	0.000	0.000	0.000	0.000
37	X	432	GLY	0	0.030	0.025	29.471	-0.007	-0.007	0.000	0.000	0.000	0.000
38	X	433	PHE	0	-0.069	-0.060	25.032	-0.003	-0.003	0.000	0.000	0.000	0.000
39	X	434	VAL	0	0.054	0.029	20.605	0.004	0.004	0.000	0.000	0.000	0.000
40	X	435	PHE	0	0.009	-0.003	22.192	0.000	0.000	0.000	0.000	0.000	0.000
41	X	436	ILE	0	0.024	0.014	15.739	0.018	0.018	0.000	0.000	0.000	0.000
42	X	437	SER	0	-0.040	-0.013	19.744	-0.009	-0.009	0.000	0.000	0.000	0.000
43	X	438	VAL	0	-0.038	-0.012	16.771	0.039	0.039	0.000	0.000	0.000	0.000
44	X	439	PRO	0	-0.001	-0.019	16.672	-0.028	-0.028	0.000	0.000	0.000	0.000
45	X	440	GLY	0	0.033	0.011	15.917	0.048	0.048	0.000	0.000	0.000	0.000
46	X	441	VAL	0	0.069	0.022	14.251	0.042	0.042	0.000	0.000	0.000	0.000
47	X	442	PHE	0	0.002	0.001	10.771	0.046	0.046	0.000	0.000	0.000	0.000
48	X	443	PHE	0	0.007	-0.014	11.474	0.109	0.109	0.000	0.000	0.000	0.000
49	X	444	LEU	0	0.000	0.009	13.412	0.047	0.047	0.000	0.000	0.000	0.000
50	X	445	PHE	0	0.020	0.022	4.795	-0.088	-0.021	-0.001	-0.001	-0.065	0.000
51	X	446	LEU	0	-0.017	-0.028	7.660	0.113	0.113	0.000	0.000	0.000	0.000
52	X	447	LYS	1	0.900	0.970	9.723	-0.404	-0.404	0.000	0.000	0.000	0.000
53	X	448	SER	0	-0.017	-0.001	10.966	-0.018	-0.018	0.000	0.000	0.000	0.000
54	X	449	HIS	1	0.879	0.964	5.458	-1.097	-1.097	0.000	0.000	0.000	0.000
55	X	461	GLY	0	0.035	0.019	12.826	0.029	0.029	0.000	0.000	0.000	0.000
56	X	462	ARG	1	1.041	0.999	7.653	-0.630	-0.630	0.000	0.000	0.000	0.000
57	X	463	LYS	1	0.916	0.962	8.920	-0.106	-0.106	0.000	0.000	0.000	0.000
58	X	464	GLU	-1	-0.938	-0.982	11.476	-0.038	-0.038	0.000	0.000	0.000	0.000
59	X	465	GLN	0	0.020	0.015	6.539	-0.061	-0.061	0.000	0.000	0.000	0.000
60	X	466	VAL	0	0.039	0.026	6.007	-0.068	-0.068	0.000	0.000	0.000	0.000
61	X	467	GLN	0	0.022	0.023	8.190	-0.074	-0.074	0.000	0.000	0.000	0.000
62	X	468	ALA	0	0.020	0.006	10.784	-0.054	-0.054	0.000	0.000	0.000	0.000
63	X	469	ALA	0	-0.061	-0.027	7.171	-0.092	-0.092	0.000	0.000	0.000	0.000
64	X	470	PHE	0	0.027	-0.005	9.086	-0.035	-0.035	0.000	0.000	0.000	0.000
65	X	471	GLU	-1	-0.772	-0.823	11.277	-0.029	-0.029	0.000	0.000	0.000	0.000
66	X	472	LYS	1	0.887	0.944	10.809	0.336	0.336	0.000	0.000	0.000	0.000
67	X	473	MET	0	-0.025	0.008	10.052	0.003	0.003	0.000	0.000	0.000	0.000
68	X	474	ARG	1	0.857	0.940	13.974	0.143	0.143	0.000	0.000	0.000	0.000
69	X	475	LYS	1	0.961	0.981	15.488	-0.060	-0.060	0.000	0.000	0.000	0.000
70	X	476	HIS	0	-0.052	-0.013	17.412	0.023	0.023	0.000	0.000	0.000	0.000
71	X	477	ARG	1	0.919	0.959	19.661	-0.061	-0.061	0.000	0.000	0.000	0.000
72	X	478	VAL	0	-0.024	-0.023	22.012	0.003	0.003	0.000	0.000	0.000	0.000
73	X	479	SER	0	-0.050	-0.024	24.777	-0.003	-0.003	0.000	0.000	0.000	0.000
74	X	480	ASP	-1	-0.876	-0.927	28.474	-0.015	-0.015	0.000	0.000	0.000	0.000
75	X	481	SER	0	-0.021	-0.011	26.670	0.000	0.000	0.000	0.000	0.000	0.000
76	X	482	ARG	1	0.878	0.944	26.222	-0.037	-0.037	0.000	0.000	0.000	0.000
77	X	483	ARG	1	0.866	0.881	18.269	0.005	0.005	0.000	0.000	0.000	0.000
78	X	484	PHE	0	-0.013	-0.001	19.131	0.014	0.014	0.000	0.000	0.000	0.000
79	X	485	TRP	0	0.034	0.021	23.985	-0.012	-0.012	0.000	0.000	0.000	0.000
80	X	486	GLN	0	0.014	-0.002	25.724	0.008	0.008	0.000	0.000	0.000	0.000
81	X	487	CYS	0	-0.006	0.015	26.325	-0.007	-0.007	0.000	0.000	0.000	0.000
82	X	488	CYM	-1	-0.799	-0.772	29.196	0.074	0.074	0.000	0.000	0.000	0.000
83	X	489	LEU	0	-0.022	-0.020	26.516	0.001	0.001	0.000	0.000	0.000	0.000
84	X	490	TYR	0	0.002	0.000	30.276	-0.003	-0.003	0.000	0.000	0.000	0.000
85	X	491	GLU	-1	-0.775	-0.883	32.380	0.099	0.099	0.000	0.000	0.000	0.000
86	X	492	GLU	-1	-0.835	-0.897	34.171	0.074	0.074	0.000	0.000	0.000	0.000
87	X	493	PRO	0	-0.011	0.002	35.866	0.000	0.000	0.000	0.000	0.000	0.000
88	X	494	GLY	0	0.014	0.002	36.786	-0.005	-0.005	0.000	0.000	0.000	0.000
89	X	495	GLY	0	-0.054	-0.020	36.340	-0.004	-0.004	0.000	0.000	0.000	0.000
90	X	496	ARG	1	0.842	0.896	37.329	-0.070	-0.070	0.000	0.000	0.000	0.000
91	X	497	GLY	0	0.080	0.048	38.113	0.004	0.004	0.000	0.000	0.000	0.000
92	X	498	ARG	1	0.823	0.889	34.583	-0.097	-0.097	0.000	0.000	0.000	0.000
93	X	499	TYR	0	0.031	0.007	33.297	0.003	0.003	0.000	0.000	0.000	0.000
94	X	500	LYS	1	0.927	0.968	26.212	-0.144	-0.144	0.000	0.000	0.000	0.000
95	X	501	LYS	1	0.844	0.889	29.763	-0.070	-0.070	0.000	0.000	0.000	0.000
96	X	502	LEU	0	-0.027	-0.004	24.049	0.009	0.009	0.000	0.000	0.000	0.000
97	X	503	THR	0	0.010	-0.008	23.342	-0.015	-0.015	0.000	0.000	0.000	0.000
98	X	504	GLY	0	0.022	0.004	20.713	0.021	0.021	0.000	0.000	0.000	0.000
99	X	505	TYR	0	-0.024	-0.025	15.902	-0.008	-0.008	0.000	0.000	0.000	0.000
100	X	506	LEU	0	0.011	0.016	20.752	0.010	0.010	0.000	0.000	0.000	0.000
101	X	507	ILE	0	0.022	0.007	17.189	-0.012	-0.012	0.000	0.000	0.000	0.000
102	X	508	LYS	1	0.916	0.959	21.559	-0.038	-0.038	0.000	0.000	0.000	0.000
103	X	509	MET	0	0.071	0.040	22.804	0.012	0.012	0.000	0.000	0.000	0.000
104	X	510	SER	0	0.028	0.017	23.666	0.009	0.009	0.000	0.000	0.000	0.000
105	X	511	GLU	-1	-0.886	-0.913	19.367	0.051	0.051	0.000	0.000	0.000	0.000
106	X	512	ILE	0	-0.124	-0.074	17.638	0.016	0.016	0.000	0.000	0.000	0.000
107	X	513	TYR	0	0.026	-0.040	20.355	0.001	0.001	0.000	0.000	0.000	0.000
108	X	514	ALA	0	0.173	0.157	23.326	-0.006	-0.006	0.000	0.000	0.000	0.000
109	X	515	ASN	0	-0.114	-0.039	24.402	-0.009	-0.009	0.000	0.000	0.000	0.000
110	X	516	GLY	0	0.007	-0.009	26.704	0.000	0.000	0.000	0.000	0.000	0.000
111	X	517	ASN	0	-0.051	-0.033	27.592	-0.010	-0.010	0.000	0.000	0.000	0.000
112	X	518	PHE	0	-0.002	-0.013	26.415	0.011	0.011	0.000	0.000	0.000	0.000
113	X	519	PRO	0	0.013	0.012	25.825	-0.006	-0.006	0.000	0.000	0.000	0.000
114	X	520	ASP	-1	-0.867	-0.920	28.864	0.091	0.091	0.000	0.000	0.000	0.000
115	X	521	ASP	-1	-0.796	-0.916	29.661	0.099	0.099	0.000	0.000	0.000	0.000
116	X	522	SER	0	-0.072	-0.060	28.264	0.000	0.000	0.000	0.000	0.000	0.000
117	X	523	LEU	0	0.026	0.014	30.250	-0.008	-0.008	0.000	0.000	0.000	0.000
118	X	524	PHE	0	-0.003	-0.009	30.201	-0.006	-0.006	0.000	0.000	0.000	0.000
119	X	525	LEU	0	-0.055	-0.014	26.489	-0.002	-0.002	0.000	0.000	0.000	0.000
120	X	526	LYS	1	0.894	0.892	30.425	-0.071	-0.071	0.000	0.000	0.000	0.000
121	X	527	VAL	0	0.015	-0.008	28.459	0.002	0.002	0.000	0.000	0.000	0.000
122	X	528	ILE	0	-0.032	-0.022	30.970	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:396:LEU)