FMO DATABASE

FMODB ID: R8M68

Calculation Name: 1Q5Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q5Z

Chain ID: A

ChEMBL ID:

UniProt ID: P0CL52

Base Structure: X-ray

Registration Date: 2023-09-23

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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1339464.464224
FMO2-HF: Nuclear repulsion	1283099.696747
FMO2-HF: Total energy	-56364.767476
FMO2-MP2: Total energy	-56530.269526

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:513:PRO)

Summations of interaction energy for fragment #1(A:513:PRO)

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.
-1.018	2.067	0.018	-1.361	-1.742	0.002

Interaction energy analysis for fragmet #1(A:513:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / 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	515	SER	0	0.032	0.006	3.460	-0.935	1.647	-0.018	-1.279	-1.285	0.002
4	A	516	GLY	0	0.015	0.000	4.791	-0.036	0.036	-0.001	-0.006	-0.065	0.000
5	A	517	LEU	0	-0.050	-0.012	6.551	0.069	0.069	0.000	0.000	0.000	0.000
6	A	518	LYS	1	0.957	0.995	8.407	0.276	0.276	0.000	0.000	0.000	0.000
7	A	519	PHE	0	0.033	0.014	8.967	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	520	LYS	1	0.886	0.942	14.007	0.270	0.270	0.000	0.000	0.000	0.000
9	A	521	GLN	0	0.027	0.007	17.644	0.002	0.002	0.000	0.000	0.000	0.000
10	A	522	ASN	0	-0.006	-0.021	19.810	0.006	0.006	0.000	0.000	0.000	0.000
11	A	523	SER	0	-0.028	-0.011	17.894	0.013	0.013	0.000	0.000	0.000	0.000
12	A	524	PHE	0	0.020	0.005	18.949	0.004	0.004	0.000	0.000	0.000	0.000
13	A	525	LEU	0	0.015	0.006	21.481	0.010	0.010	0.000	0.000	0.000	0.000
14	A	526	SER	0	-0.034	-0.013	24.908	0.003	0.003	0.000	0.000	0.000	0.000
15	A	527	THR	0	-0.043	-0.026	23.132	0.000	0.000	0.000	0.000	0.000	0.000
16	A	528	VAL	0	-0.027	-0.003	24.335	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	529	PRO	0	-0.020	0.007	26.460	0.008	0.008	0.000	0.000	0.000	0.000
18	A	530	SER	0	0.011	-0.016	29.680	0.003	0.003	0.000	0.000	0.000	0.000
19	A	531	VAL	0	0.088	0.016	32.879	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	532	THR	0	0.030	0.015	34.250	0.001	0.001	0.000	0.000	0.000	0.000
21	A	533	ASN	0	-0.031	-0.001	32.782	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	534	MET	0	-0.051	-0.019	28.487	0.001	0.001	0.000	0.000	0.000	0.000
23	A	535	HIS	0	-0.020	-0.016	33.052	0.002	0.002	0.000	0.000	0.000	0.000
24	A	536	SER	0	-0.056	-0.004	35.720	0.005	0.005	0.000	0.000	0.000	0.000
25	A	537	MET	0	0.030	0.006	36.177	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	538	HIS	0	-0.030	-0.027	36.144	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	539	PHE	0	-0.020	0.011	28.620	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	540	ASP	-1	-0.856	-0.910	28.849	-0.114	-0.114	0.000	0.000	0.000	0.000
29	A	541	ALA	0	-0.002	-0.020	28.045	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	542	ARG	1	0.789	0.860	20.948	0.184	0.184	0.000	0.000	0.000	0.000
31	A	543	GLU	-1	-0.754	-0.850	23.337	-0.191	-0.191	0.000	0.000	0.000	0.000
32	A	544	THR	0	0.007	0.006	23.387	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	545	PHE	0	0.002	0.003	19.676	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	546	LEU	0	0.011	-0.002	17.966	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	547	GLY	0	0.038	0.027	18.707	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	548	VAL	0	-0.027	-0.017	20.192	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	549	ILE	0	0.008	0.002	14.924	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	550	ARG	1	0.909	0.961	15.400	0.267	0.267	0.000	0.000	0.000	0.000
39	A	551	LYS	1	0.910	0.951	15.881	0.181	0.181	0.000	0.000	0.000	0.000
40	A	552	ALA	0	0.020	0.031	16.270	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	553	LEU	0	-0.053	-0.005	10.560	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	554	GLU	-1	-0.861	-0.923	12.507	-0.318	-0.318	0.000	0.000	0.000	0.000
43	A	555	PRO	0	-0.005	-0.011	11.296	0.016	0.016	0.000	0.000	0.000	0.000
44	A	556	ASP	-1	-0.834	-0.902	13.305	-0.167	-0.167	0.000	0.000	0.000	0.000
45	A	557	THR	0	0.031	-0.010	14.834	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	558	SER	0	-0.120	-0.058	15.202	0.005	0.005	0.000	0.000	0.000	0.000
47	A	559	THR	0	-0.021	-0.002	9.919	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	560	PRO	0	0.068	0.035	9.923	0.023	0.023	0.000	0.000	0.000	0.000
49	A	561	PHE	0	0.052	0.008	11.281	-0.114	-0.114	0.000	0.000	0.000	0.000
50	A	562	PRO	0	0.003	-0.007	9.362	-0.048	-0.048	0.000	0.000	0.000	0.000
51	A	563	VAL	0	0.036	0.029	6.304	-0.095	-0.095	0.000	0.000	0.000	0.000
52	A	564	ARG	1	0.883	0.938	8.190	0.175	0.175	0.000	0.000	0.000	0.000
53	A	565	ARG	1	0.969	0.995	10.895	0.264	0.264	0.000	0.000	0.000	0.000
54	A	566	ALA	0	-0.007	-0.001	6.478	0.035	0.035	0.000	0.000	0.000	0.000
55	A	567	PHE	0	0.037	0.009	6.269	0.002	0.002	0.000	0.000	0.000	0.000
56	A	568	ASP	-1	-0.838	-0.919	8.085	-0.369	-0.369	0.000	0.000	0.000	0.000
57	A	569	GLY	0	-0.035	-0.014	10.939	0.059	0.059	0.000	0.000	0.000	0.000
58	A	570	LEU	0	0.010	0.011	6.191	0.045	0.045	0.000	0.000	0.000	0.000
59	A	571	ARG	1	0.823	0.903	9.847	0.525	0.525	0.000	0.000	0.000	0.000
60	A	572	ALA	0	-0.071	-0.040	12.174	0.066	0.066	0.000	0.000	0.000	0.000
61	A	573	GLU	-1	-0.866	-0.913	12.889	-0.333	-0.333	0.000	0.000	0.000	0.000
62	A	574	ILE	0	0.018	-0.002	11.524	0.038	0.038	0.000	0.000	0.000	0.000
63	A	575	LEU	0	-0.044	-0.010	14.200	0.032	0.032	0.000	0.000	0.000	0.000
64	A	576	PRO	0	-0.018	0.004	16.933	0.009	0.009	0.000	0.000	0.000	0.000
65	A	577	ASN	0	0.011	-0.016	19.383	0.003	0.003	0.000	0.000	0.000	0.000
66	A	578	ASP	-1	-0.872	-0.932	22.317	-0.135	-0.135	0.000	0.000	0.000	0.000
67	A	579	THR	0	0.103	0.031	23.971	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	580	ILE	0	0.038	0.041	26.324	0.001	0.001	0.000	0.000	0.000	0.000
69	A	581	LYS	1	0.911	0.944	21.400	0.182	0.182	0.000	0.000	0.000	0.000
70	A	582	SER	0	-0.054	-0.059	21.589	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	583	ALA	0	0.006	-0.005	22.665	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	584	ALA	0	-0.012	-0.007	23.602	0.004	0.004	0.000	0.000	0.000	0.000
73	A	585	LEU	0	0.015	0.020	16.828	0.002	0.002	0.000	0.000	0.000	0.000
74	A	586	LYS	1	0.910	0.957	20.819	0.140	0.140	0.000	0.000	0.000	0.000
75	A	587	ALA	0	0.004	0.001	22.496	0.005	0.005	0.000	0.000	0.000	0.000
76	A	588	GLN	0	0.019	0.035	20.220	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	589	CYS	0	-0.050	-0.032	18.103	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	590	SER	0	-0.102	-0.062	20.315	0.003	0.003	0.000	0.000	0.000	0.000
79	A	591	ASP	-1	-0.856	-0.933	22.736	-0.098	-0.098	0.000	0.000	0.000	0.000
80	A	592	ILE	0	0.005	-0.008	15.736	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	593	ASP	-1	-0.882	-0.935	18.206	-0.143	-0.143	0.000	0.000	0.000	0.000
82	A	594	LYS	1	0.895	0.971	19.879	0.094	0.094	0.000	0.000	0.000	0.000
83	A	595	HIS	0	-0.078	-0.053	17.599	0.008	0.008	0.000	0.000	0.000	0.000
84	A	596	PRO	0	0.058	0.016	15.196	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	597	GLU	-1	-0.898	-0.952	12.079	-0.317	-0.317	0.000	0.000	0.000	0.000
86	A	598	LEU	0	0.010	0.006	11.836	-0.078	-0.078	0.000	0.000	0.000	0.000
87	A	599	LYS	1	0.908	0.980	12.444	0.137	0.137	0.000	0.000	0.000	0.000
88	A	600	ALA	0	0.037	0.019	8.553	-0.050	-0.050	0.000	0.000	0.000	0.000
89	A	601	LYS	1	0.836	0.902	7.768	0.237	0.237	0.000	0.000	0.000	0.000
90	A	602	MET	0	-0.008	0.010	8.574	-0.091	-0.091	0.000	0.000	0.000	0.000
91	A	603	GLU	-1	-0.914	-0.963	8.644	-0.404	-0.404	0.000	0.000	0.000	0.000
92	A	604	THR	0	-0.025	-0.010	3.179	-0.620	-0.257	0.038	-0.070	-0.331	0.000
93	A	605	LEU	0	-0.016	-0.022	5.583	-0.071	-0.071	0.000	0.000	0.000	0.000
94	A	606	LYS	1	0.969	0.985	8.051	0.364	0.364	0.000	0.000	0.000	0.000
95	A	607	GLU	-1	-0.847	-0.907	5.401	-0.533	-0.533	0.000	0.000	0.000	0.000
96	A	608	VAL	0	-0.058	-0.021	4.724	-0.019	0.049	-0.001	-0.006	-0.061	0.000
97	A	609	ILE	0	-0.021	-0.010	7.028	0.118	0.118	0.000	0.000	0.000	0.000
98	A	610	THR	0	-0.051	-0.014	9.443	0.097	0.097	0.000	0.000	0.000	0.000
99	A	611	HIS	1	0.803	0.884	7.164	0.554	0.554	0.000	0.000	0.000	0.000
100	A	612	HIS	0	0.007	0.010	10.902	0.037	0.037	0.000	0.000	0.000	0.000
101	A	613	PRO	0	0.005	-0.002	12.742	0.044	0.044	0.000	0.000	0.000	0.000
102	A	614	GLN	0	0.011	-0.006	15.586	0.020	0.020	0.000	0.000	0.000	0.000
103	A	615	LYS	1	0.942	0.978	14.508	0.250	0.250	0.000	0.000	0.000	0.000
104	A	616	GLU	-1	-0.909	-0.948	17.143	-0.115	-0.115	0.000	0.000	0.000	0.000
105	A	617	LYS	1	0.924	0.974	20.755	0.133	0.133	0.000	0.000	0.000	0.000
106	A	618	LEU	0	0.007	-0.007	16.285	0.006	0.006	0.000	0.000	0.000	0.000
107	A	619	ALA	0	0.035	0.022	20.029	0.003	0.003	0.000	0.000	0.000	0.000
108	A	620	GLU	-1	-0.904	-0.959	21.340	-0.105	-0.105	0.000	0.000	0.000	0.000
109	A	621	ILE	0	-0.030	-0.015	22.690	0.008	0.008	0.000	0.000	0.000	0.000
110	A	622	ALA	0	0.024	0.010	21.541	0.006	0.006	0.000	0.000	0.000	0.000
111	A	623	LEU	0	0.002	-0.008	23.675	0.010	0.010	0.000	0.000	0.000	0.000
112	A	624	GLN	0	-0.037	-0.011	26.672	0.005	0.005	0.000	0.000	0.000	0.000
113	A	625	PHE	0	0.045	0.004	25.517	0.005	0.005	0.000	0.000	0.000	0.000
114	A	626	ALA	0	-0.073	-0.030	27.110	0.005	0.005	0.000	0.000	0.000	0.000
115	A	627	ARG	1	0.905	0.948	28.820	0.102	0.102	0.000	0.000	0.000	0.000
116	A	628	GLU	-1	-0.879	-0.923	31.615	-0.078	-0.078	0.000	0.000	0.000	0.000
117	A	629	ALA	0	0.016	0.008	30.068	0.003	0.003	0.000	0.000	0.000	0.000
118	A	630	GLY	0	-0.001	0.007	31.287	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	631	LEU	0	-0.048	-0.011	23.232	0.000	0.000	0.000	0.000	0.000	0.000
120	A	632	THR	0	0.047	0.013	24.996	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	633	ARG	1	0.928	0.959	27.399	0.108	0.108	0.000	0.000	0.000	0.000
122	A	634	LEU	0	-0.009	0.001	27.807	0.006	0.006	0.000	0.000	0.000	0.000
123	A	635	LYS	1	0.973	0.995	27.550	0.085	0.085	0.000	0.000	0.000	0.000
124	A	636	GLY	0	0.008	0.004	25.253	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	637	GLU	-1	-0.917	-0.941	25.238	-0.102	-0.102	0.000	0.000	0.000	0.000
126	A	638	THR	0	-0.090	-0.054	22.569	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	639	ASP	-1	-0.783	-0.874	21.383	-0.195	-0.195	0.000	0.000	0.000	0.000
128	A	640	TYR	0	0.133	0.048	14.135	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	641	VAL	0	0.053	0.029	16.145	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	642	LEU	0	-0.010	-0.004	17.047	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	643	SER	0	0.006	-0.013	19.126	0.000	0.000	0.000	0.000	0.000	0.000
132	A	644	ASN	0	-0.045	-0.033	13.682	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	645	VAL	0	-0.009	0.002	14.614	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	646	LEU	0	-0.003	-0.009	15.771	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	647	ASP	-1	-0.761	-0.851	16.184	-0.189	-0.189	0.000	0.000	0.000	0.000
136	A	648	GLY	0	-0.046	-0.016	13.600	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	649	LEU	0	-0.064	-0.047	14.234	0.000	0.000	0.000	0.000	0.000	0.000
138	A	650	ILE	0	-0.045	-0.021	16.859	0.019	0.019	0.000	0.000	0.000	0.000
139	A	651	GLY	0	0.021	0.006	17.125	0.004	0.004	0.000	0.000	0.000	0.000
140	A	652	ASP	-1	-0.811	-0.875	17.943	-0.117	-0.117	0.000	0.000	0.000	0.000
141	A	653	GLY	0	-0.007	-0.009	20.479	0.009	0.009	0.000	0.000	0.000	0.000
142	A	654	SER	0	-0.051	-0.055	21.657	0.006	0.006	0.000	0.000	0.000	0.000
143	A	655	TRP	0	-0.069	-0.037	20.251	0.014	0.014	0.000	0.000	0.000	0.000
144	A	656	ARG	1	0.767	0.873	19.756	0.163	0.163	0.000	0.000	0.000	0.000
145	A	657	ALA	0	-0.035	-0.013	26.544	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:513:PRO)