FMO DATABASE

FMODB ID: QVMZY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1340374.920564
FMO2-HF: Nuclear repulsion	1284009.704288
FMO2-HF: Total energy	-56365.216276
FMO2-MP2: Total energy	-56530.729842

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.
-1.621	2.017	0.094	-1.657	-2.075	0.004

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 : 0.063 / q_NPA : 0.032

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	0.030	0.006	3.444	-1.998	1.014	-0.017	-1.529	-1.466	0.004
4	A	516	GLY	0	0.014	-0.002	4.772	0.122	0.199	-0.001	-0.007	-0.069	0.000
5	A	517	LEU	0	-0.053	-0.015	6.230	0.106	0.106	0.000	0.000	0.000	0.000
6	A	518	LYS	1	0.969	1.002	8.642	0.347	0.347	0.000	0.000	0.000	0.000
7	A	519	PHE	0	0.034	0.011	8.731	-0.030	-0.030	0.000	0.000	0.000	0.000
8	A	520	LYS	1	0.883	0.932	13.867	0.269	0.269	0.000	0.000	0.000	0.000
9	A	521	GLN	0	0.031	0.008	17.488	0.007	0.007	0.000	0.000	0.000	0.000
10	A	522	ASN	0	0.006	-0.009	19.681	0.005	0.005	0.000	0.000	0.000	0.000
11	A	523	SER	0	-0.040	-0.018	17.721	0.013	0.013	0.000	0.000	0.000	0.000
12	A	524	PHE	0	0.030	0.007	18.818	0.004	0.004	0.000	0.000	0.000	0.000
13	A	525	LEU	0	0.018	0.012	21.288	0.010	0.010	0.000	0.000	0.000	0.000
14	A	526	SER	0	-0.027	-0.009	24.730	0.004	0.004	0.000	0.000	0.000	0.000
15	A	527	THR	0	-0.050	-0.031	22.719	0.000	0.000	0.000	0.000	0.000	0.000
16	A	528	VAL	0	-0.025	-0.003	24.118	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	529	PRO	0	-0.016	0.008	26.270	0.007	0.007	0.000	0.000	0.000	0.000
18	A	530	SER	0	0.024	-0.010	29.485	0.003	0.003	0.000	0.000	0.000	0.000
19	A	531	VAL	0	0.083	0.011	32.697	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	532	THR	0	0.032	0.016	34.082	0.001	0.001	0.000	0.000	0.000	0.000
21	A	533	ASN	0	-0.047	-0.007	32.626	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	534	MET	0	-0.051	-0.018	28.328	0.001	0.001	0.000	0.000	0.000	0.000
23	A	535	HIS	0	-0.023	-0.012	32.866	0.002	0.002	0.000	0.000	0.000	0.000
24	A	536	SER	0	-0.052	-0.005	35.514	0.005	0.005	0.000	0.000	0.000	0.000
25	A	537	MET	0	0.029	0.005	35.976	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	538	HIS	0	-0.025	-0.020	35.944	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	539	PHE	0	-0.025	0.008	28.555	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	540	ASP	-1	-0.846	-0.907	28.440	-0.097	-0.097	0.000	0.000	0.000	0.000
29	A	541	ALA	0	-0.017	-0.021	27.835	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	542	ARG	1	0.781	0.847	20.941	0.150	0.150	0.000	0.000	0.000	0.000
31	A	543	GLU	-1	-0.738	-0.841	23.134	-0.162	-0.162	0.000	0.000	0.000	0.000
32	A	544	THR	0	0.003	-0.002	23.161	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	545	PHE	0	0.004	0.005	19.557	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	546	LEU	0	0.006	-0.006	17.900	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	547	GLY	0	0.037	0.029	18.484	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	548	VAL	0	-0.030	-0.019	19.962	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	549	ILE	0	0.005	0.000	14.713	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	550	ARG	1	0.903	0.961	15.161	0.235	0.235	0.000	0.000	0.000	0.000
39	A	551	LYS	1	0.860	0.920	15.645	0.181	0.181	0.000	0.000	0.000	0.000
40	A	552	ALA	0	0.006	0.027	16.119	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	553	LEU	0	-0.042	-0.004	10.223	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	554	GLU	-1	-0.817	-0.887	12.281	-0.301	-0.301	0.000	0.000	0.000	0.000
43	A	555	PRO	0	0.011	-0.001	11.050	0.012	0.012	0.000	0.000	0.000	0.000
44	A	556	ASP	-1	-0.832	-0.883	13.109	-0.196	-0.196	0.000	0.000	0.000	0.000
45	A	557	THR	0	0.015	-0.017	14.745	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	558	SER	0	-0.118	-0.079	15.588	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	559	THR	0	-0.039	-0.011	10.016	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	560	PRO	0	0.068	0.031	9.899	0.041	0.041	0.000	0.000	0.000	0.000
49	A	561	PHE	0	0.048	0.012	11.281	-0.098	-0.098	0.000	0.000	0.000	0.000
50	A	562	PRO	0	0.012	-0.003	9.305	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	563	VAL	0	0.026	0.023	6.340	-0.067	-0.067	0.000	0.000	0.000	0.000
52	A	564	ARG	1	0.891	0.950	8.302	0.244	0.244	0.000	0.000	0.000	0.000
53	A	565	ARG	1	0.956	0.987	11.012	0.282	0.282	0.000	0.000	0.000	0.000
54	A	566	ALA	0	-0.009	0.000	6.537	0.041	0.041	0.000	0.000	0.000	0.000
55	A	567	PHE	0	0.045	0.011	5.872	0.022	0.022	0.000	0.000	0.000	0.000
56	A	568	ASP	-1	-0.822	-0.902	8.195	-0.350	-0.350	0.000	0.000	0.000	0.000
57	A	569	GLY	0	-0.024	-0.007	11.014	0.057	0.057	0.000	0.000	0.000	0.000
58	A	570	LEU	0	0.003	0.008	6.172	0.041	0.041	0.000	0.000	0.000	0.000
59	A	571	ARG	1	0.805	0.879	9.910	0.479	0.479	0.000	0.000	0.000	0.000
60	A	572	ALA	0	-0.059	-0.036	12.019	0.060	0.060	0.000	0.000	0.000	0.000
61	A	573	GLU	-1	-0.837	-0.905	12.932	-0.278	-0.278	0.000	0.000	0.000	0.000
62	A	574	ILE	0	0.014	-0.004	11.503	0.035	0.035	0.000	0.000	0.000	0.000
63	A	575	LEU	0	-0.036	-0.005	14.007	0.029	0.029	0.000	0.000	0.000	0.000
64	A	576	PRO	0	-0.010	0.013	16.687	0.005	0.005	0.000	0.000	0.000	0.000
65	A	577	ASN	0	0.022	-0.009	19.408	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	578	ASP	-1	-0.843	-0.898	22.195	-0.117	-0.117	0.000	0.000	0.000	0.000
67	A	579	THR	0	0.120	0.034	24.030	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	580	ILE	0	0.029	0.033	26.256	0.002	0.002	0.000	0.000	0.000	0.000
69	A	581	LYS	1	0.859	0.905	21.578	0.141	0.141	0.000	0.000	0.000	0.000
70	A	582	SER	0	-0.033	-0.041	21.566	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	583	ALA	0	0.004	-0.006	22.631	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	584	ALA	0	-0.013	-0.006	23.655	0.005	0.005	0.000	0.000	0.000	0.000
73	A	585	LEU	0	0.023	0.023	16.825	0.004	0.004	0.000	0.000	0.000	0.000
74	A	586	LYS	1	0.886	0.951	20.821	0.116	0.116	0.000	0.000	0.000	0.000
75	A	587	ALA	0	0.007	0.004	22.481	0.005	0.005	0.000	0.000	0.000	0.000
76	A	588	GLN	0	-0.008	0.010	20.313	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	589	CYS	0	-0.064	-0.043	18.240	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	590	SER	0	-0.092	-0.045	20.326	0.004	0.004	0.000	0.000	0.000	0.000
79	A	591	ASP	-1	-0.865	-0.939	22.751	-0.059	-0.059	0.000	0.000	0.000	0.000
80	A	592	ILE	0	0.015	-0.003	15.625	0.000	0.000	0.000	0.000	0.000	0.000
81	A	593	ASP	-1	-0.845	-0.904	18.260	-0.084	-0.084	0.000	0.000	0.000	0.000
82	A	594	LYS	1	0.896	0.971	19.938	0.060	0.060	0.000	0.000	0.000	0.000
83	A	595	HIS	0	-0.063	-0.042	17.652	0.003	0.003	0.000	0.000	0.000	0.000
84	A	596	PRO	0	0.070	0.022	15.279	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	597	GLU	-1	-0.870	-0.919	12.256	-0.224	-0.224	0.000	0.000	0.000	0.000
86	A	598	LEU	0	0.025	0.009	11.907	-0.064	-0.064	0.000	0.000	0.000	0.000
87	A	599	LYS	1	0.858	0.940	12.472	0.060	0.060	0.000	0.000	0.000	0.000
88	A	600	ALA	0	0.045	0.023	8.696	-0.044	-0.044	0.000	0.000	0.000	0.000
89	A	601	LYS	1	0.768	0.872	7.806	0.141	0.141	0.000	0.000	0.000	0.000
90	A	602	MET	0	-0.015	0.008	8.557	-0.095	-0.095	0.000	0.000	0.000	0.000
91	A	603	GLU	-1	-0.902	-0.960	8.871	-0.269	-0.269	0.000	0.000	0.000	0.000
92	A	604	THR	0	-0.033	-0.029	2.866	-0.641	-0.184	0.113	-0.110	-0.460	0.000
93	A	605	LEU	0	-0.018	-0.022	5.541	-0.085	-0.085	0.000	0.000	0.000	0.000
94	A	606	LYS	1	0.832	0.911	7.878	0.271	0.271	0.000	0.000	0.000	0.000
95	A	607	GLU	-1	-0.798	-0.883	5.462	-0.299	-0.299	0.000	0.000	0.000	0.000
96	A	608	VAL	0	-0.075	-0.035	4.523	-0.046	0.046	-0.001	-0.011	-0.080	0.000
97	A	609	ILE	0	-0.019	-0.009	6.947	0.103	0.103	0.000	0.000	0.000	0.000
98	A	610	THR	0	-0.033	0.011	9.596	0.079	0.079	0.000	0.000	0.000	0.000
99	A	611	HIS	1	0.811	0.886	6.854	0.406	0.406	0.000	0.000	0.000	0.000
100	A	612	HIS	0	0.009	0.011	10.519	0.026	0.026	0.000	0.000	0.000	0.000
101	A	613	PRO	0	0.006	-0.001	12.551	0.040	0.040	0.000	0.000	0.000	0.000
102	A	614	GLN	0	0.004	-0.013	15.125	0.018	0.018	0.000	0.000	0.000	0.000
103	A	615	LYS	1	0.897	0.949	13.908	0.211	0.211	0.000	0.000	0.000	0.000
104	A	616	GLU	-1	-0.912	-0.948	17.014	-0.103	-0.103	0.000	0.000	0.000	0.000
105	A	617	LYS	1	0.834	0.913	20.484	0.119	0.119	0.000	0.000	0.000	0.000
106	A	618	LEU	0	0.008	-0.007	16.264	0.006	0.006	0.000	0.000	0.000	0.000
107	A	619	ALA	0	0.043	0.023	19.949	0.004	0.004	0.000	0.000	0.000	0.000
108	A	620	GLU	-1	-0.819	-0.904	21.257	-0.095	-0.095	0.000	0.000	0.000	0.000
109	A	621	ILE	0	-0.021	-0.011	22.516	0.007	0.007	0.000	0.000	0.000	0.000
110	A	622	ALA	0	0.020	0.008	21.405	0.006	0.006	0.000	0.000	0.000	0.000
111	A	623	LEU	0	0.001	-0.008	23.551	0.009	0.009	0.000	0.000	0.000	0.000
112	A	624	GLN	0	-0.038	-0.013	26.571	0.004	0.004	0.000	0.000	0.000	0.000
113	A	625	PHE	0	0.043	0.004	25.341	0.004	0.004	0.000	0.000	0.000	0.000
114	A	626	ALA	0	-0.066	-0.027	26.954	0.005	0.005	0.000	0.000	0.000	0.000
115	A	627	ARG	1	0.910	0.956	28.696	0.087	0.087	0.000	0.000	0.000	0.000
116	A	628	GLU	-1	-0.896	-0.938	31.472	-0.068	-0.068	0.000	0.000	0.000	0.000
117	A	629	ALA	0	0.020	0.007	29.919	0.002	0.002	0.000	0.000	0.000	0.000
118	A	630	GLY	0	0.002	0.007	31.124	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	631	LEU	0	-0.057	-0.013	23.138	0.001	0.001	0.000	0.000	0.000	0.000
120	A	632	THR	0	0.043	0.010	24.802	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	633	ARG	1	0.919	0.956	27.297	0.087	0.087	0.000	0.000	0.000	0.000
122	A	634	LEU	0	-0.007	0.003	27.685	0.005	0.005	0.000	0.000	0.000	0.000
123	A	635	LYS	1	0.920	0.960	27.421	0.069	0.069	0.000	0.000	0.000	0.000
124	A	636	GLY	0	0.010	0.007	25.184	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	637	GLU	-1	-0.913	-0.937	25.185	-0.070	-0.070	0.000	0.000	0.000	0.000
126	A	638	THR	0	-0.084	-0.055	22.668	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	639	ASP	-1	-0.774	-0.881	21.359	-0.154	-0.154	0.000	0.000	0.000	0.000
128	A	640	TYR	0	0.122	0.045	14.058	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	641	VAL	0	0.051	0.026	16.014	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	642	LEU	0	-0.005	0.000	16.974	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	643	SER	0	0.013	-0.008	19.034	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	644	ASN	0	-0.008	-0.010	13.613	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	645	VAL	0	0.006	0.008	14.427	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	646	LEU	0	-0.002	-0.008	15.643	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	647	ASP	-1	-0.769	-0.852	15.998	-0.143	-0.143	0.000	0.000	0.000	0.000
136	A	648	GLY	0	-0.019	-0.004	13.535	0.000	0.000	0.000	0.000	0.000	0.000
137	A	649	LEU	0	-0.064	-0.047	14.160	0.000	0.000	0.000	0.000	0.000	0.000
138	A	650	ILE	0	-0.046	-0.024	16.800	0.015	0.015	0.000	0.000	0.000	0.000
139	A	651	GLY	0	0.025	0.008	17.072	0.004	0.004	0.000	0.000	0.000	0.000
140	A	652	ASP	-1	-0.806	-0.871	17.944	-0.082	-0.082	0.000	0.000	0.000	0.000
141	A	653	GLY	0	-0.026	-0.018	20.370	0.008	0.008	0.000	0.000	0.000	0.000
142	A	654	SER	0	-0.029	-0.052	21.551	0.004	0.004	0.000	0.000	0.000	0.000
143	A	655	TRP	0	-0.057	-0.028	20.097	0.010	0.010	0.000	0.000	0.000	0.000
144	A	656	ARG	1	0.810	0.906	19.530	0.120	0.120	0.000	0.000	0.000	0.000
145	A	657	ALA	0	0.002	0.009	26.446	0.007	0.007	0.000	0.000	0.000	0.000

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