FMO DATABASE

FMODB ID: Q16KY

Calculation Name: 1ZHI-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZHI

Chain ID: B

ChEMBL ID:

UniProt ID: P54784

Base Structure: X-ray

Registration Date: 2023-06-20

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	125
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1091364.636699
FMO2-HF: Nuclear repulsion	1039937.125802
FMO2-HF: Total energy	-51427.510896
FMO2-MP2: Total energy	-51577.423065

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(B:487:GLU)

Summations of interaction energy for fragment #1(B:487:GLU)

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.
-199.835	-205.877	50.265	-22.713	-21.51	0.207

Interaction energy analysis for fragmet #1(B:487:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.844 / q_NPA : -0.912

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

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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	B	489	TYR	0	-0.034	-0.036	1.709	-22.184	-25.040	13.432	-5.527	-5.049	0.050
4	B	490	VAL	0	0.025	0.015	6.000	-3.347	-3.347	0.000	0.000	0.000	0.000
5	B	491	SER	0	-0.019	-0.014	9.199	-2.923	-2.923	0.000	0.000	0.000	0.000
6	B	492	PRO	0	0.024	0.002	9.469	2.185	2.185	0.000	0.000	0.000	0.000
7	B	493	ARG	1	0.843	0.919	11.082	-18.494	-18.494	0.000	0.000	0.000	0.000
8	B	494	PHE	0	-0.047	-0.023	9.678	-0.180	-0.180	0.000	0.000	0.000	0.000
9	B	495	LEU	0	0.054	0.039	2.275	-4.082	-1.895	1.732	-1.376	-2.543	0.011
10	B	496	VAL	0	-0.030	-0.013	4.216	-4.534	-4.300	-0.001	-0.039	-0.193	0.000
11	B	497	ALA	0	0.053	0.016	2.360	4.047	5.554	2.749	-1.927	-2.329	-0.014
12	B	498	ASP	-1	-0.860	-0.931	3.618	41.055	41.284	0.017	-0.020	-0.225	0.000
13	B	499	GLY	0	0.038	0.026	6.515	-3.662	-3.662	0.000	0.000	0.000	0.000
14	B	500	PHE	0	-0.010	-0.022	7.462	-3.648	-3.648	0.000	0.000	0.000	0.000
15	B	501	LEU	0	0.027	0.028	6.944	3.186	3.186	0.000	0.000	0.000	0.000
16	B	502	ILE	0	0.008	-0.013	5.607	-1.777	-1.777	0.000	0.000	0.000	0.000
17	B	503	ASP	-1	-0.776	-0.866	9.298	21.958	21.958	0.000	0.000	0.000	0.000
18	B	504	LEU	0	0.021	-0.010	6.624	-0.240	-0.240	0.000	0.000	0.000	0.000
19	B	505	ALA	0	-0.041	-0.010	10.707	-0.768	-0.768	0.000	0.000	0.000	0.000
20	B	506	GLU	-1	-0.890	-0.936	14.442	15.891	15.891	0.000	0.000	0.000	0.000
21	B	507	GLU	-1	-0.850	-0.884	12.057	21.434	21.434	0.000	0.000	0.000	0.000
22	B	508	LYS	1	0.864	0.918	13.008	-19.172	-19.172	0.000	0.000	0.000	0.000
23	B	509	PRO	0	0.043	0.016	11.484	0.840	0.840	0.000	0.000	0.000	0.000
24	B	510	ILE	0	-0.059	-0.028	12.271	-1.868	-1.868	0.000	0.000	0.000	0.000
25	B	511	ASN	0	0.033	0.012	13.267	1.054	1.054	0.000	0.000	0.000	0.000
26	B	512	PRO	0	0.016	0.002	12.434	-0.458	-0.458	0.000	0.000	0.000	0.000
27	B	513	LYS	1	0.935	0.967	14.760	-14.040	-14.040	0.000	0.000	0.000	0.000
28	B	514	ASP	-1	-0.783	-0.871	17.712	14.230	14.230	0.000	0.000	0.000	0.000
29	B	515	PRO	0	0.031	0.003	19.337	0.261	0.261	0.000	0.000	0.000	0.000
30	B	516	ARG	1	0.871	0.925	19.104	-14.738	-14.738	0.000	0.000	0.000	0.000
31	B	517	LEU	0	0.002	0.001	14.703	0.176	0.176	0.000	0.000	0.000	0.000
32	B	518	LEU	0	-0.034	-0.020	18.161	0.124	0.124	0.000	0.000	0.000	0.000
33	B	519	THR	0	-0.043	-0.020	20.951	-0.527	-0.527	0.000	0.000	0.000	0.000
34	B	520	LEU	0	-0.063	-0.031	17.359	0.005	0.005	0.000	0.000	0.000	0.000
35	B	521	LEU	0	-0.017	0.012	13.505	0.726	0.726	0.000	0.000	0.000	0.000
36	B	522	LYS	1	0.934	0.965	16.841	-15.650	-15.650	0.000	0.000	0.000	0.000
37	B	523	ASP	-1	-0.856	-0.931	17.254	13.640	13.640	0.000	0.000	0.000	0.000
38	B	524	HIS	0	0.024	-0.002	15.509	0.676	0.676	0.000	0.000	0.000	0.000
39	B	525	GLN	0	0.014	0.000	13.164	-0.272	-0.272	0.000	0.000	0.000	0.000
40	B	526	ARG	1	0.824	0.908	12.964	-13.741	-13.741	0.000	0.000	0.000	0.000
41	B	527	ALA	0	0.034	0.020	14.712	0.373	0.373	0.000	0.000	0.000	0.000
42	B	528	MET	0	-0.003	-0.001	10.478	0.458	0.458	0.000	0.000	0.000	0.000
43	B	529	ILE	0	0.005	-0.001	10.105	0.956	0.956	0.000	0.000	0.000	0.000
44	B	530	ASP	-1	-0.876	-0.926	11.578	15.493	15.493	0.000	0.000	0.000	0.000
45	B	531	GLN	0	-0.063	-0.036	13.069	0.131	0.131	0.000	0.000	0.000	0.000
46	B	532	MET	0	-0.027	-0.004	7.058	0.402	0.402	0.000	0.000	0.000	0.000
47	B	533	ASN	0	-0.080	-0.034	9.727	0.732	0.732	0.000	0.000	0.000	0.000
48	B	534	LEU	0	0.010	0.015	8.200	1.102	1.102	0.000	0.000	0.000	0.000
49	B	535	VAL	0	-0.003	-0.007	11.713	-1.706	-1.706	0.000	0.000	0.000	0.000
50	B	536	LYS	1	0.833	0.900	13.867	-14.672	-14.672	0.000	0.000	0.000	0.000
51	B	537	TRP	0	0.055	0.020	13.573	-0.884	-0.884	0.000	0.000	0.000	0.000
52	B	538	ASN	0	-0.078	-0.052	18.269	-0.860	-0.860	0.000	0.000	0.000	0.000
53	B	539	ASP	-1	-0.818	-0.889	18.950	14.090	14.090	0.000	0.000	0.000	0.000
54	B	540	PHE	0	0.026	-0.004	15.325	-0.294	-0.294	0.000	0.000	0.000	0.000
55	B	541	LYS	1	0.855	0.930	21.618	-11.106	-11.106	0.000	0.000	0.000	0.000
56	B	542	LYS	1	0.896	0.939	24.827	-10.308	-10.308	0.000	0.000	0.000	0.000
57	B	543	TYR	0	0.026	0.030	22.392	-0.330	-0.330	0.000	0.000	0.000	0.000
58	B	544	GLN	0	-0.020	-0.017	25.506	-0.403	-0.403	0.000	0.000	0.000	0.000
59	B	545	ASP	-1	-0.776	-0.839	25.450	11.076	11.076	0.000	0.000	0.000	0.000
60	B	546	PRO	0	-0.018	-0.001	21.568	0.266	0.266	0.000	0.000	0.000	0.000
61	B	547	ILE	0	-0.007	0.001	17.117	-0.316	-0.316	0.000	0.000	0.000	0.000
62	B	548	PRO	0	-0.009	0.015	17.424	0.934	0.934	0.000	0.000	0.000	0.000
63	B	549	LEU	0	0.001	-0.013	12.270	0.177	0.177	0.000	0.000	0.000	0.000
64	B	550	LYS	1	0.837	0.887	11.839	-18.115	-18.115	0.000	0.000	0.000	0.000
65	B	551	ALA	0	-0.022	-0.008	8.524	1.799	1.799	0.000	0.000	0.000	0.000
66	B	552	LYS	1	0.984	0.983	6.235	-33.729	-33.729	0.000	0.000	0.000	0.000
67	B	553	THR	0	-0.043	-0.052	1.647	-19.210	-28.544	23.370	-8.002	-6.035	0.079
68	B	554	LEU	0	-0.011	0.008	4.605	-1.970	-1.915	-0.001	-0.037	-0.017	0.000
69	B	555	PHE	0	0.009	-0.007	7.744	-1.911	-1.911	0.000	0.000	0.000	0.000
70	B	556	LYS	1	0.831	0.940	1.896	-118.665	-118.941	8.743	-4.660	-3.808	0.068
71	B	557	PHE	0	-0.001	-0.003	2.967	-5.268	-3.056	0.224	-1.125	-1.311	0.013
72	B	558	CYS	0	-0.066	-0.017	8.272	-3.322	-3.322	0.000	0.000	0.000	0.000
73	B	559	LYS	1	0.810	0.870	11.598	-20.568	-20.568	0.000	0.000	0.000	0.000
74	B	560	GLN	0	-0.045	-0.011	12.334	-2.434	-2.434	0.000	0.000	0.000	0.000
75	B	561	ILE	0	-0.017	-0.009	16.337	-0.976	-0.976	0.000	0.000	0.000	0.000
76	B	562	LYS	1	0.869	0.911	19.995	-14.527	-14.527	0.000	0.000	0.000	0.000
77	B	563	LYS	1	0.885	0.956	22.671	-12.938	-12.938	0.000	0.000	0.000	0.000
78	B	564	LYS	1	0.914	0.962	25.148	-9.983	-9.983	0.000	0.000	0.000	0.000
79	B	565	PHE	0	0.022	-0.002	22.825	-0.010	-0.010	0.000	0.000	0.000	0.000
80	B	566	LEU	0	0.010	0.003	27.821	-0.199	-0.199	0.000	0.000	0.000	0.000
81	B	567	ARG	1	0.894	0.960	25.791	-10.971	-10.971	0.000	0.000	0.000	0.000
82	B	568	GLY	0	0.054	0.016	27.725	-0.511	-0.511	0.000	0.000	0.000	0.000
83	B	569	ALA	0	0.059	0.021	28.909	0.250	0.250	0.000	0.000	0.000	0.000
84	B	570	ASP	-1	-0.844	-0.912	26.986	11.907	11.907	0.000	0.000	0.000	0.000
85	B	571	PHE	0	-0.023	-0.032	23.921	0.534	0.534	0.000	0.000	0.000	0.000
86	B	572	LYS	1	0.849	0.938	23.274	-11.606	-11.606	0.000	0.000	0.000	0.000
87	B	573	LEU	0	-0.024	-0.009	21.297	-0.669	-0.669	0.000	0.000	0.000	0.000
88	B	574	HIS	0	-0.049	-0.045	24.789	0.076	0.076	0.000	0.000	0.000	0.000
89	B	575	THR	0	-0.004	-0.045	27.399	0.206	0.206	0.000	0.000	0.000	0.000
90	B	576	LEU	0	-0.038	-0.017	28.849	-0.295	-0.295	0.000	0.000	0.000	0.000
91	B	577	PRO	0	-0.022	-0.006	31.832	0.024	0.024	0.000	0.000	0.000	0.000
92	B	578	THR	0	-0.055	-0.025	34.193	-0.009	-0.009	0.000	0.000	0.000	0.000
93	B	579	GLU	-1	-0.899	-0.952	36.437	7.377	7.377	0.000	0.000	0.000	0.000
94	B	580	ALA	0	-0.008	0.000	39.175	0.179	0.179	0.000	0.000	0.000	0.000
95	B	581	ASN	0	0.035	0.008	37.506	-0.176	-0.176	0.000	0.000	0.000	0.000
96	B	582	LEU	0	-0.005	0.009	40.083	-0.057	-0.057	0.000	0.000	0.000	0.000
97	B	583	LYS	1	0.821	0.908	35.493	-8.990	-8.990	0.000	0.000	0.000	0.000
98	B	584	TYR	0	0.029	0.004	40.530	0.191	0.191	0.000	0.000	0.000	0.000
99	B	585	GLU	-1	-0.774	-0.871	35.827	9.245	9.245	0.000	0.000	0.000	0.000
100	B	586	PRO	0	0.013	0.009	36.901	0.234	0.234	0.000	0.000	0.000	0.000
101	B	587	GLU	-1	-0.921	-0.961	34.306	9.147	9.147	0.000	0.000	0.000	0.000
102	B	588	ARG	1	0.766	0.880	30.855	-9.594	-9.594	0.000	0.000	0.000	0.000
103	B	589	MET	0	0.009	0.016	31.491	-0.139	-0.139	0.000	0.000	0.000	0.000
104	B	590	THR	0	-0.003	-0.007	30.484	0.417	0.417	0.000	0.000	0.000	0.000
105	B	591	VAL	0	0.005	0.004	25.606	-0.066	-0.066	0.000	0.000	0.000	0.000
106	B	592	LEU	0	-0.003	0.006	25.554	0.114	0.114	0.000	0.000	0.000	0.000
107	B	593	ALA	0	0.050	0.032	21.966	0.369	0.369	0.000	0.000	0.000	0.000
108	B	594	SER	0	0.004	-0.001	17.858	-0.779	-0.779	0.000	0.000	0.000	0.000
109	B	595	CYS	0	-0.051	-0.003	17.343	-0.256	-0.256	0.000	0.000	0.000	0.000
110	B	596	VAL	0	0.089	0.040	12.862	0.007	0.007	0.000	0.000	0.000	0.000
111	B	597	PRO	0	-0.049	-0.010	16.296	-0.463	-0.463	0.000	0.000	0.000	0.000
112	B	598	ILE	0	-0.001	-0.001	15.626	0.882	0.882	0.000	0.000	0.000	0.000
113	B	599	LEU	0	-0.019	-0.003	18.633	-0.756	-0.756	0.000	0.000	0.000	0.000
114	B	600	LEU	0	-0.009	-0.010	20.264	0.492	0.492	0.000	0.000	0.000	0.000
115	B	601	ASP	-1	-0.824	-0.913	21.667	13.186	13.186	0.000	0.000	0.000	0.000
116	B	602	ASP	-1	-0.839	-0.905	24.048	11.062	11.062	0.000	0.000	0.000	0.000
117	B	603	GLN	0	-0.035	-0.017	25.971	-0.336	-0.336	0.000	0.000	0.000	0.000
118	B	604	THR	0	-0.004	0.000	25.237	-0.156	-0.156	0.000	0.000	0.000	0.000
119	B	605	VAL	0	-0.036	-0.018	22.881	0.542	0.542	0.000	0.000	0.000	0.000
120	B	606	GLN	0	-0.017	-0.018	20.469	0.085	0.085	0.000	0.000	0.000	0.000
121	B	607	TYR	0	0.026	-0.014	19.359	0.068	0.068	0.000	0.000	0.000	0.000
122	B	608	LEU	0	0.036	0.034	13.378	-0.385	-0.385	0.000	0.000	0.000	0.000
123	B	609	TYR	0	0.028	-0.005	15.880	-0.174	-0.174	0.000	0.000	0.000	0.000
124	B	610	ASP	-1	-0.843	-0.915	12.422	24.175	24.175	0.000	0.000	0.000	0.000
125	B	611	ASP	-1	-0.871	-0.908	15.003	17.316	17.316	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:487:GLU)