FMO DATABASE

FMODB ID: MNNGZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1073718.920426
FMO2-HF: Nuclear repulsion	1024097.291245
FMO2-HF: Total energy	-49621.629181
FMO2-MP2: Total energy	-49765.095696

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.
-10.01	-2.526	8.084	-5.332	-10.233	-0.019

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 : 0.007 / q_NPA : 0.007

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	-0.030	-0.046	3.335	-1.171	1.552	0.039	-1.528	-1.233	0.005
4	X	399	THR	0	0.019	0.026	5.818	0.499	0.499	0.000	0.000	0.000	0.000
5	X	400	GLU	-1	-0.718	-0.824	2.387	-6.893	-4.831	4.253	-2.650	-3.665	-0.021
6	X	401	LEU	0	-0.038	-0.012	2.436	-1.812	0.373	2.332	-1.106	-3.411	-0.003
7	X	402	GLY	0	0.026	0.009	3.456	0.225	0.255	0.053	0.218	-0.300	0.000
8	X	403	ASP	-1	-0.827	-0.940	6.569	0.232	0.232	0.000	0.000	0.000	0.000
9	X	404	LEU	0	-0.052	-0.013	2.632	-0.602	-0.207	1.408	-0.262	-1.541	0.000
10	X	405	PHE	0	-0.009	-0.017	5.707	-0.105	-0.105	0.000	0.000	0.000	0.000
11	X	406	TRP	0	0.003	-0.004	7.655	-0.078	-0.078	0.000	0.000	0.000	0.000
12	X	407	SER	0	-0.009	-0.031	9.570	-0.068	-0.068	0.000	0.000	0.000	0.000
13	X	408	TRP	0	0.022	0.018	9.324	-0.007	-0.007	0.000	0.000	0.000	0.000
14	X	409	LEU	0	-0.004	-0.003	10.980	-0.065	-0.065	0.000	0.000	0.000	0.000
15	X	410	ARG	1	0.799	0.881	12.016	-0.318	-0.318	0.000	0.000	0.000	0.000
16	X	411	ASP	-1	-0.761	-0.877	13.747	0.295	0.295	0.000	0.000	0.000	0.000
17	X	412	GLY	0	0.053	0.027	14.732	-0.017	-0.017	0.000	0.000	0.000	0.000
18	X	413	LEU	0	-0.059	-0.039	16.211	-0.029	-0.029	0.000	0.000	0.000	0.000
19	X	414	ARG	1	0.806	0.904	18.395	-0.204	-0.204	0.000	0.000	0.000	0.000
20	X	415	GLU	-1	-0.914	-0.959	18.736	0.206	0.206	0.000	0.000	0.000	0.000
21	X	416	GLY	0	-0.042	-0.009	20.969	-0.008	-0.008	0.000	0.000	0.000	0.000
22	X	417	ASP	-1	-0.957	-0.963	15.780	0.364	0.364	0.000	0.000	0.000	0.000
23	X	418	ILE	0	-0.084	-0.033	14.211	0.010	0.010	0.000	0.000	0.000	0.000
24	X	419	PRO	0	-0.015	-0.015	18.558	-0.024	-0.024	0.000	0.000	0.000	0.000
25	X	420	VAL	0	0.019	0.000	21.115	0.001	0.001	0.000	0.000	0.000	0.000
26	X	421	ASN	0	0.002	-0.004	23.579	-0.004	-0.004	0.000	0.000	0.000	0.000
27	X	422	THR	0	0.030	0.013	26.251	-0.008	-0.008	0.000	0.000	0.000	0.000
28	X	423	ALA	0	0.018	0.010	26.830	0.003	0.003	0.000	0.000	0.000	0.000
29	X	424	ASP	-1	-0.908	-0.964	25.479	0.101	0.101	0.000	0.000	0.000	0.000
30	X	425	ALA	0	-0.042	0.002	22.565	0.013	0.013	0.000	0.000	0.000	0.000
31	X	426	CYS	0	-0.054	-0.029	18.590	-0.007	-0.007	0.000	0.000	0.000	0.000
32	X	427	VAL	0	0.030	0.020	18.267	-0.009	-0.009	0.000	0.000	0.000	0.000
33	X	428	HIS	0	0.048	0.044	21.238	-0.007	-0.007	0.000	0.000	0.000	0.000
34	X	429	LEU	0	0.021	0.032	24.007	-0.004	-0.004	0.000	0.000	0.000	0.000
35	X	430	THR	0	-0.036	-0.041	26.401	-0.006	-0.006	0.000	0.000	0.000	0.000
36	X	431	CYS	0	-0.042	-0.028	28.848	-0.005	-0.005	0.000	0.000	0.000	0.000
37	X	432	GLY	0	0.021	0.025	29.316	-0.006	-0.006	0.000	0.000	0.000	0.000
38	X	433	PHE	0	-0.078	-0.061	24.848	-0.004	-0.004	0.000	0.000	0.000	0.000
39	X	434	VAL	0	0.066	0.036	20.639	0.004	0.004	0.000	0.000	0.000	0.000
40	X	435	PHE	0	-0.005	-0.002	21.821	-0.005	-0.005	0.000	0.000	0.000	0.000
41	X	436	ILE	0	0.015	0.006	15.637	0.015	0.015	0.000	0.000	0.000	0.000
42	X	437	SER	0	-0.039	-0.022	19.250	-0.015	-0.015	0.000	0.000	0.000	0.000
43	X	438	VAL	0	-0.027	-0.014	16.662	0.023	0.023	0.000	0.000	0.000	0.000
44	X	439	PRO	0	-0.004	-0.012	16.376	-0.015	-0.015	0.000	0.000	0.000	0.000
45	X	440	GLY	0	0.024	0.008	15.609	0.032	0.032	0.000	0.000	0.000	0.000
46	X	441	VAL	0	0.073	0.029	13.781	0.036	0.036	0.000	0.000	0.000	0.000
47	X	442	PHE	0	0.017	0.007	10.629	0.040	0.040	0.000	0.000	0.000	0.000
48	X	443	PHE	0	0.005	-0.011	11.337	0.069	0.069	0.000	0.000	0.000	0.000
49	X	444	LEU	0	0.012	0.014	13.224	0.043	0.043	0.000	0.000	0.000	0.000
50	X	445	PHE	0	0.010	0.028	4.472	-0.110	-0.021	-0.001	-0.004	-0.083	0.000
51	X	446	LEU	0	0.019	-0.016	7.752	0.115	0.115	0.000	0.000	0.000	0.000
52	X	447	LYS	1	0.874	0.940	9.592	-0.293	-0.293	0.000	0.000	0.000	0.000
53	X	448	SER	0	-0.023	-0.008	10.501	-0.046	-0.046	0.000	0.000	0.000	0.000
54	X	449	HIS	1	0.871	0.963	5.317	-0.924	-0.924	0.000	0.000	0.000	0.000
55	X	461	GLY	0	0.072	0.030	12.771	0.026	0.026	0.000	0.000	0.000	0.000
56	X	462	ARG	1	1.012	0.996	7.430	-0.082	-0.082	0.000	0.000	0.000	0.000
57	X	463	LYS	1	0.924	0.967	8.655	0.091	0.091	0.000	0.000	0.000	0.000
58	X	464	GLU	-1	-0.946	-0.977	11.272	-0.241	-0.241	0.000	0.000	0.000	0.000
59	X	465	GLN	0	0.023	0.010	6.610	0.011	0.011	0.000	0.000	0.000	0.000
60	X	466	VAL	0	0.031	0.018	5.878	-0.067	-0.067	0.000	0.000	0.000	0.000
61	X	467	GLN	0	0.006	0.009	8.071	-0.027	-0.027	0.000	0.000	0.000	0.000
62	X	468	ALA	0	0.026	0.005	10.918	-0.007	-0.007	0.000	0.000	0.000	0.000
63	X	469	ALA	0	-0.034	0.006	6.957	-0.078	-0.078	0.000	0.000	0.000	0.000
64	X	470	PHE	0	0.048	0.011	8.904	0.014	0.014	0.000	0.000	0.000	0.000
65	X	471	GLU	-1	-0.775	-0.828	11.292	-0.127	-0.127	0.000	0.000	0.000	0.000
66	X	472	LYS	1	0.830	0.896	10.058	0.656	0.656	0.000	0.000	0.000	0.000
67	X	473	MET	0	-0.035	-0.003	10.085	0.017	0.017	0.000	0.000	0.000	0.000
68	X	474	ARG	1	0.852	0.937	13.884	0.218	0.218	0.000	0.000	0.000	0.000
69	X	475	LYS	1	0.945	0.975	15.664	-0.023	-0.023	0.000	0.000	0.000	0.000
70	X	476	HIS	0	-0.035	-0.004	17.092	0.030	0.030	0.000	0.000	0.000	0.000
71	X	477	ARG	1	0.903	0.954	19.317	-0.017	-0.017	0.000	0.000	0.000	0.000
72	X	478	VAL	0	-0.005	-0.018	21.902	-0.005	-0.005	0.000	0.000	0.000	0.000
73	X	479	SER	0	-0.072	-0.036	24.560	0.006	0.006	0.000	0.000	0.000	0.000
74	X	480	ASP	-1	-0.850	-0.909	28.346	-0.048	-0.048	0.000	0.000	0.000	0.000
75	X	481	SER	0	0.007	0.011	26.692	0.000	0.000	0.000	0.000	0.000	0.000
76	X	482	ARG	1	0.827	0.893	25.752	0.010	0.010	0.000	0.000	0.000	0.000
77	X	483	ARG	1	0.871	0.893	18.173	0.119	0.119	0.000	0.000	0.000	0.000
78	X	484	PHE	0	-0.007	0.006	18.926	0.008	0.008	0.000	0.000	0.000	0.000
79	X	485	TRP	0	0.006	0.003	23.737	-0.005	-0.005	0.000	0.000	0.000	0.000
80	X	486	GLN	0	0.052	0.028	25.401	0.001	0.001	0.000	0.000	0.000	0.000
81	X	487	CYS	0	-0.009	0.012	26.123	-0.003	-0.003	0.000	0.000	0.000	0.000
82	X	488	CYM	-1	-0.788	-0.761	29.060	0.028	0.028	0.000	0.000	0.000	0.000
83	X	489	LEU	0	-0.009	0.003	26.220	0.003	0.003	0.000	0.000	0.000	0.000
84	X	490	TYR	0	0.008	0.008	30.065	-0.002	-0.002	0.000	0.000	0.000	0.000
85	X	491	GLU	-1	-0.777	-0.862	32.244	0.057	0.057	0.000	0.000	0.000	0.000
86	X	492	GLU	-1	-0.806	-0.865	34.189	0.045	0.045	0.000	0.000	0.000	0.000
87	X	493	PRO	0	-0.032	-0.007	35.453	-0.001	-0.001	0.000	0.000	0.000	0.000
88	X	494	GLY	0	0.026	0.002	36.220	-0.003	-0.003	0.000	0.000	0.000	0.000
89	X	495	GLY	0	-0.057	-0.018	36.187	-0.004	-0.004	0.000	0.000	0.000	0.000
90	X	496	ARG	1	0.801	0.854	37.204	-0.043	-0.043	0.000	0.000	0.000	0.000
91	X	497	GLY	0	0.089	0.049	37.726	0.004	0.004	0.000	0.000	0.000	0.000
92	X	498	ARG	1	0.817	0.871	35.264	-0.055	-0.055	0.000	0.000	0.000	0.000
93	X	499	TYR	0	0.007	-0.009	33.125	0.002	0.002	0.000	0.000	0.000	0.000
94	X	500	LYS	1	0.891	0.957	25.848	-0.085	-0.085	0.000	0.000	0.000	0.000
95	X	501	LYS	1	0.852	0.885	29.415	-0.025	-0.025	0.000	0.000	0.000	0.000
96	X	502	LEU	0	-0.008	0.007	23.676	0.004	0.004	0.000	0.000	0.000	0.000
97	X	503	THR	0	0.011	-0.007	23.303	-0.011	-0.011	0.000	0.000	0.000	0.000
98	X	504	GLY	0	0.040	0.011	20.464	0.014	0.014	0.000	0.000	0.000	0.000
99	X	505	TYR	0	-0.020	-0.027	15.878	-0.009	-0.009	0.000	0.000	0.000	0.000
100	X	506	LEU	0	-0.008	0.016	20.659	0.013	0.013	0.000	0.000	0.000	0.000
101	X	507	ILE	0	0.020	0.011	16.809	-0.012	-0.012	0.000	0.000	0.000	0.000
102	X	508	LYS	1	0.903	0.939	21.278	-0.021	-0.021	0.000	0.000	0.000	0.000
103	X	509	MET	0	0.039	0.017	22.596	0.012	0.012	0.000	0.000	0.000	0.000
104	X	510	SER	0	0.026	0.012	23.406	0.007	0.007	0.000	0.000	0.000	0.000
105	X	511	GLU	-1	-0.866	-0.898	18.958	0.040	0.040	0.000	0.000	0.000	0.000
106	X	512	ILE	0	-0.021	-0.002	17.292	0.017	0.017	0.000	0.000	0.000	0.000
107	X	513	TYR	0	0.039	0.005	19.721	0.013	0.013	0.000	0.000	0.000	0.000
108	X	514	ALA	0	0.013	-0.010	22.865	-0.009	-0.009	0.000	0.000	0.000	0.000
109	X	515	ASN	0	-0.029	0.018	23.905	-0.006	-0.006	0.000	0.000	0.000	0.000
110	X	516	GLY	0	0.001	0.004	26.884	0.000	0.000	0.000	0.000	0.000	0.000
111	X	517	ASN	0	-0.030	-0.019	27.083	-0.009	-0.009	0.000	0.000	0.000	0.000
112	X	518	PHE	0	0.004	-0.005	25.960	0.010	0.010	0.000	0.000	0.000	0.000
113	X	519	PRO	0	0.011	0.013	25.821	-0.005	-0.005	0.000	0.000	0.000	0.000
114	X	520	ASP	-1	-0.861	-0.931	28.771	0.073	0.073	0.000	0.000	0.000	0.000
115	X	521	ASP	-1	-0.787	-0.891	29.248	0.064	0.064	0.000	0.000	0.000	0.000
116	X	522	SER	0	-0.080	-0.068	28.136	0.001	0.001	0.000	0.000	0.000	0.000
117	X	523	LEU	0	0.039	0.024	30.098	-0.006	-0.006	0.000	0.000	0.000	0.000
118	X	524	PHE	0	0.001	-0.002	30.198	-0.004	-0.004	0.000	0.000	0.000	0.000
119	X	525	LEU	0	-0.066	-0.030	26.321	-0.004	-0.004	0.000	0.000	0.000	0.000
120	X	526	LYS	1	0.888	0.869	30.106	-0.031	-0.031	0.000	0.000	0.000	0.000
121	X	527	VAL	0	0.006	-0.010	27.995	-0.002	-0.002	0.000	0.000	0.000	0.000
122	X	528	ILE	0	-0.037	-0.021	30.510	-0.004	-0.004	0.000	0.000	0.000	0.000

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