FMO DATABASE

FMODB ID: LNN89

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1072330.648052
FMO2-HF: Nuclear repulsion	1022710.92776
FMO2-HF: Total energy	-49619.720291
FMO2-MP2: Total energy	-49763.269461

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.
-11.2	-2.184	5.537	-5.31	-9.243	-0.036

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 : -0.024 / q_NPA : -0.017

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	-0.012	-0.021	3.539	-0.151	1.708	0.003	-0.955	-0.907	0.000
4	X	399	THR	0	0.022	0.003	6.013	0.299	0.299	0.000	0.000	0.000	0.000
5	X	400	GLU	-1	-0.783	-0.833	2.196	-8.625	-4.801	4.202	-3.511	-4.515	-0.036
6	X	401	LEU	0	-0.031	-0.024	2.497	-1.955	0.443	0.893	-0.763	-2.528	-0.001
7	X	402	GLY	0	0.028	0.007	3.488	0.092	0.185	0.027	0.116	-0.236	0.000
8	X	403	ASP	-1	-0.852	-0.943	6.151	-0.211	-0.211	0.000	0.000	0.000	0.000
9	X	404	LEU	0	-0.042	-0.018	2.901	-0.842	0.000	0.412	-0.197	-1.057	0.001
10	X	405	PHE	0	-0.018	-0.015	5.641	-0.017	-0.017	0.000	0.000	0.000	0.000
11	X	406	TRP	0	0.032	-0.008	8.100	-0.023	-0.023	0.000	0.000	0.000	0.000
12	X	407	SER	0	-0.033	-0.013	8.717	0.004	0.004	0.000	0.000	0.000	0.000
13	X	408	TRP	0	0.056	0.014	9.595	0.010	0.010	0.000	0.000	0.000	0.000
14	X	409	LEU	0	-0.019	-0.003	11.212	-0.013	-0.013	0.000	0.000	0.000	0.000
15	X	410	ARG	1	0.824	0.890	13.482	0.023	0.023	0.000	0.000	0.000	0.000
16	X	411	ASP	-1	-0.822	-0.906	13.941	-0.008	-0.008	0.000	0.000	0.000	0.000
17	X	412	GLY	0	0.062	0.030	15.135	0.002	0.002	0.000	0.000	0.000	0.000
18	X	413	LEU	0	-0.074	-0.039	16.692	-0.004	-0.004	0.000	0.000	0.000	0.000
19	X	414	ARG	1	0.886	0.932	18.827	0.013	0.013	0.000	0.000	0.000	0.000
20	X	415	GLU	-1	-0.932	-0.944	18.534	0.014	0.014	0.000	0.000	0.000	0.000
21	X	416	GLY	0	-0.075	-0.022	20.919	0.001	0.001	0.000	0.000	0.000	0.000
22	X	417	ASP	-1	-0.897	-0.950	17.161	0.063	0.063	0.000	0.000	0.000	0.000
23	X	418	ILE	0	-0.135	-0.048	14.941	0.008	0.008	0.000	0.000	0.000	0.000
24	X	419	PRO	0	-0.013	-0.020	19.060	-0.007	-0.007	0.000	0.000	0.000	0.000
25	X	420	VAL	0	0.010	0.001	21.671	-0.001	-0.001	0.000	0.000	0.000	0.000
26	X	421	ASN	0	0.003	-0.012	23.990	-0.001	-0.001	0.000	0.000	0.000	0.000
27	X	422	THR	0	0.027	0.026	26.314	0.000	0.000	0.000	0.000	0.000	0.000
28	X	423	ALA	0	0.023	0.005	27.442	-0.001	-0.001	0.000	0.000	0.000	0.000
29	X	424	ASP	-1	-0.904	-0.964	25.466	0.016	0.016	0.000	0.000	0.000	0.000
30	X	425	ALA	0	-0.077	-0.013	22.877	0.004	0.004	0.000	0.000	0.000	0.000
31	X	426	CYS	0	-0.056	-0.039	19.058	-0.002	-0.002	0.000	0.000	0.000	0.000
32	X	427	VAL	0	0.000	0.008	18.737	-0.006	-0.006	0.000	0.000	0.000	0.000
33	X	428	HIS	0	0.049	0.061	21.664	0.000	0.000	0.000	0.000	0.000	0.000
34	X	429	LEU	0	0.011	0.035	24.637	-0.004	-0.004	0.000	0.000	0.000	0.000
35	X	430	THR	0	-0.016	-0.030	26.908	0.001	0.001	0.000	0.000	0.000	0.000
36	X	431	CYS	0	-0.008	0.015	29.184	-0.003	-0.003	0.000	0.000	0.000	0.000
37	X	432	GLY	0	0.043	0.028	29.365	-0.002	-0.002	0.000	0.000	0.000	0.000
38	X	433	PHE	0	-0.067	-0.059	24.869	-0.005	-0.005	0.000	0.000	0.000	0.000
39	X	434	VAL	0	0.057	0.030	20.761	0.004	0.004	0.000	0.000	0.000	0.000
40	X	435	PHE	0	0.005	-0.008	22.421	-0.005	-0.005	0.000	0.000	0.000	0.000
41	X	436	ILE	0	0.021	0.010	16.077	0.006	0.006	0.000	0.000	0.000	0.000
42	X	437	SER	0	-0.017	0.000	19.965	-0.007	-0.007	0.000	0.000	0.000	0.000
43	X	438	VAL	0	-0.009	0.007	17.189	0.007	0.007	0.000	0.000	0.000	0.000
44	X	439	PRO	0	-0.020	-0.031	16.568	-0.006	-0.006	0.000	0.000	0.000	0.000
45	X	440	GLY	0	0.054	0.017	15.858	0.012	0.012	0.000	0.000	0.000	0.000
46	X	441	VAL	0	0.071	0.021	14.138	0.014	0.014	0.000	0.000	0.000	0.000
47	X	442	PHE	0	-0.005	-0.002	10.942	0.013	0.013	0.000	0.000	0.000	0.000
48	X	443	PHE	0	0.013	-0.007	11.367	0.036	0.036	0.000	0.000	0.000	0.000
49	X	444	LEU	0	-0.004	0.004	13.311	0.018	0.018	0.000	0.000	0.000	0.000
50	X	445	PHE	0	0.031	0.028	4.911	-0.013	-0.013	0.000	0.000	0.000	0.000
51	X	446	LEU	0	-0.024	-0.035	7.479	0.040	0.040	0.000	0.000	0.000	0.000
52	X	447	LYS	1	0.900	0.975	9.675	-0.069	-0.069	0.000	0.000	0.000	0.000
53	X	448	SER	0	-0.032	-0.008	10.864	-0.009	-0.009	0.000	0.000	0.000	0.000
54	X	449	HIS	1	0.904	0.974	5.598	-0.253	-0.253	0.000	0.000	0.000	0.000
55	X	461	GLY	0	0.052	0.029	12.899	0.014	0.014	0.000	0.000	0.000	0.000
56	X	462	ARG	1	1.039	0.994	7.445	-0.016	-0.016	0.000	0.000	0.000	0.000
57	X	463	LYS	1	0.931	0.974	8.953	0.078	0.078	0.000	0.000	0.000	0.000
58	X	464	GLU	-1	-0.942	-0.987	11.448	-0.189	-0.189	0.000	0.000	0.000	0.000
59	X	465	GLN	0	-0.003	0.006	6.262	-0.154	-0.154	0.000	0.000	0.000	0.000
60	X	466	VAL	0	0.030	0.025	6.117	-0.047	-0.047	0.000	0.000	0.000	0.000
61	X	467	GLN	0	0.002	0.013	8.280	-0.026	-0.026	0.000	0.000	0.000	0.000
62	X	468	ALA	0	0.007	0.003	10.755	-0.007	-0.007	0.000	0.000	0.000	0.000
63	X	469	ALA	0	-0.040	-0.021	7.102	-0.025	-0.025	0.000	0.000	0.000	0.000
64	X	470	PHE	0	0.013	-0.011	9.051	0.008	0.008	0.000	0.000	0.000	0.000
65	X	471	GLU	-1	-0.794	-0.828	11.221	-0.130	-0.130	0.000	0.000	0.000	0.000
66	X	472	LYS	1	0.902	0.950	11.020	0.407	0.407	0.000	0.000	0.000	0.000
67	X	473	MET	0	-0.033	0.007	9.773	0.015	0.015	0.000	0.000	0.000	0.000
68	X	474	ARG	1	0.853	0.935	13.609	0.184	0.184	0.000	0.000	0.000	0.000
69	X	475	LYS	1	1.027	1.024	13.996	0.119	0.119	0.000	0.000	0.000	0.000
70	X	476	HIS	0	-0.052	-0.008	17.403	0.016	0.016	0.000	0.000	0.000	0.000
71	X	477	ARG	1	0.929	0.967	19.461	0.036	0.036	0.000	0.000	0.000	0.000
72	X	478	VAL	0	-0.025	-0.020	21.905	-0.001	-0.001	0.000	0.000	0.000	0.000
73	X	479	SER	0	-0.051	-0.031	24.589	0.002	0.002	0.000	0.000	0.000	0.000
74	X	480	ASP	-1	-0.894	-0.938	28.307	-0.050	-0.050	0.000	0.000	0.000	0.000
75	X	481	SER	0	-0.021	-0.010	26.633	0.000	0.000	0.000	0.000	0.000	0.000
76	X	482	ARG	1	0.931	0.978	26.190	0.037	0.037	0.000	0.000	0.000	0.000
77	X	483	ARG	1	0.914	0.943	19.060	0.104	0.104	0.000	0.000	0.000	0.000
78	X	484	PHE	0	-0.034	-0.013	19.257	0.001	0.001	0.000	0.000	0.000	0.000
79	X	485	TRP	0	0.037	0.009	24.232	0.000	0.000	0.000	0.000	0.000	0.000
80	X	486	GLN	0	-0.007	-0.014	25.921	-0.002	-0.002	0.000	0.000	0.000	0.000
81	X	487	CYS	0	-0.014	0.009	26.571	-0.001	-0.001	0.000	0.000	0.000	0.000
82	X	488	CYM	-1	-0.855	-0.871	29.364	-0.013	-0.013	0.000	0.000	0.000	0.000
83	X	489	LEU	0	-0.032	-0.024	26.799	0.000	0.000	0.000	0.000	0.000	0.000
84	X	490	TYR	0	-0.038	-0.022	30.366	0.000	0.000	0.000	0.000	0.000	0.000
85	X	491	GLU	-1	-0.870	-0.946	32.453	0.004	0.004	0.000	0.000	0.000	0.000
86	X	492	GLU	-1	-0.893	-0.947	34.201	0.001	0.001	0.000	0.000	0.000	0.000
87	X	493	PRO	0	-0.003	-0.004	36.012	-0.001	-0.001	0.000	0.000	0.000	0.000
88	X	494	GLY	0	0.002	0.000	36.974	0.000	0.000	0.000	0.000	0.000	0.000
89	X	495	GLY	0	-0.060	-0.023	36.488	-0.001	-0.001	0.000	0.000	0.000	0.000
90	X	496	ARG	1	0.933	0.958	37.486	0.001	0.001	0.000	0.000	0.000	0.000
91	X	497	GLY	0	0.074	0.051	38.177	0.001	0.001	0.000	0.000	0.000	0.000
92	X	498	ARG	1	0.906	0.951	33.498	-0.004	-0.004	0.000	0.000	0.000	0.000
93	X	499	TYR	0	0.036	0.014	33.365	0.000	0.000	0.000	0.000	0.000	0.000
94	X	500	LYS	1	0.912	0.954	26.589	-0.003	-0.003	0.000	0.000	0.000	0.000
95	X	501	LYS	1	0.862	0.907	29.788	0.013	0.013	0.000	0.000	0.000	0.000
96	X	502	LEU	0	-0.023	-0.003	24.169	0.001	0.001	0.000	0.000	0.000	0.000
97	X	503	THR	0	0.015	-0.006	23.590	-0.003	-0.003	0.000	0.000	0.000	0.000
98	X	504	GLY	0	0.024	0.007	20.929	0.004	0.004	0.000	0.000	0.000	0.000
99	X	505	TYR	0	-0.036	-0.070	16.346	-0.004	-0.004	0.000	0.000	0.000	0.000
100	X	506	LEU	0	0.012	0.018	21.067	0.007	0.007	0.000	0.000	0.000	0.000
101	X	507	ILE	0	0.037	0.015	17.466	-0.009	-0.009	0.000	0.000	0.000	0.000
102	X	508	LYS	1	0.992	1.002	21.464	0.049	0.049	0.000	0.000	0.000	0.000
103	X	509	MET	0	0.058	0.038	22.451	-0.001	-0.001	0.000	0.000	0.000	0.000
104	X	510	SER	0	0.019	0.006	23.326	0.002	0.002	0.000	0.000	0.000	0.000
105	X	511	GLU	-1	-0.994	-0.985	18.922	-0.070	-0.070	0.000	0.000	0.000	0.000
106	X	512	ILE	0	-0.129	-0.072	17.761	-0.001	-0.001	0.000	0.000	0.000	0.000
107	X	513	TYR	0	-0.042	-0.114	19.954	0.003	0.003	0.000	0.000	0.000	0.000
108	X	514	ALA	0	0.177	0.190	22.879	-0.002	-0.002	0.000	0.000	0.000	0.000
109	X	515	ASN	0	-0.101	-0.048	23.961	0.001	0.001	0.000	0.000	0.000	0.000
110	X	516	GLY	0	0.027	0.009	26.408	-0.002	-0.002	0.000	0.000	0.000	0.000
111	X	517	ASN	0	-0.034	-0.033	27.304	0.001	0.001	0.000	0.000	0.000	0.000
112	X	518	PHE	0	-0.004	-0.013	26.163	0.001	0.001	0.000	0.000	0.000	0.000
113	X	519	PRO	0	0.010	0.013	25.942	0.000	0.000	0.000	0.000	0.000	0.000
114	X	520	ASP	-1	-0.863	-0.915	29.032	-0.003	-0.003	0.000	0.000	0.000	0.000
115	X	521	ASP	-1	-0.872	-0.963	29.981	-0.010	-0.010	0.000	0.000	0.000	0.000
116	X	522	SER	0	-0.075	-0.077	28.552	0.002	0.002	0.000	0.000	0.000	0.000
117	X	523	LEU	0	0.020	0.011	30.521	-0.002	-0.002	0.000	0.000	0.000	0.000
118	X	524	PHE	0	-0.003	-0.007	30.374	-0.001	-0.001	0.000	0.000	0.000	0.000
119	X	525	LEU	0	-0.045	-0.010	27.045	-0.001	-0.001	0.000	0.000	0.000	0.000
120	X	526	LYS	1	0.987	1.007	30.622	0.012	0.012	0.000	0.000	0.000	0.000
121	X	527	VAL	0	0.022	-0.004	28.810	-0.001	-0.001	0.000	0.000	0.000	0.000
122	X	528	ILE	0	-0.050	-0.035	31.226	-0.001	-0.001	0.000	0.000	0.000	0.000

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