FMO DATABASE

FMODB ID: 76N6K

Calculation Name: 4P1Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P1Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JMB7

Base Structure: X-ray

Registration Date: 2023-09-22

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	127
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1099998.003684
FMO2-HF: Nuclear repulsion	1048317.496832
FMO2-HF: Total energy	-51680.506852
FMO2-MP2: Total energy	-51825.493372

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:486:ALA)

Summations of interaction energy for fragment #1(A:486:ALA)

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.
1.133	2.533	-0.01	-0.654	-0.735	0.003

Interaction energy analysis for fragmet #1(A:486:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / 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

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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	A	488	LEU	0	0.048	0.031	3.875	-0.128	1.272	-0.010	-0.654	-0.735	0.003
4	A	489	ILE	0	-0.024	-0.003	6.265	0.663	0.663	0.000	0.000	0.000	0.000
5	A	490	SER	0	-0.008	0.004	8.838	0.008	0.008	0.000	0.000	0.000	0.000
6	A	491	VAL	0	0.006	0.001	10.300	0.092	0.092	0.000	0.000	0.000	0.000
7	A	492	LYS	1	0.925	0.942	12.498	0.315	0.315	0.000	0.000	0.000	0.000
8	A	493	PRO	0	0.023	0.026	13.234	0.010	0.010	0.000	0.000	0.000	0.000
9	A	494	LEU	0	0.003	-0.007	15.397	0.021	0.021	0.000	0.000	0.000	0.000
10	A	495	ASP	-1	-0.904	-0.992	16.402	-0.079	-0.079	0.000	0.000	0.000	0.000
11	A	496	ASN	0	0.001	0.028	19.232	0.018	0.018	0.000	0.000	0.000	0.000
12	A	497	TRP	0	0.020	-0.001	22.492	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	498	LEU	0	0.007	0.016	25.502	0.006	0.006	0.000	0.000	0.000	0.000
14	A	499	LEU	0	-0.003	0.003	29.090	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	500	ILE	0	-0.011	-0.008	31.261	0.006	0.006	0.000	0.000	0.000	0.000
16	A	501	TYR	0	-0.016	-0.012	34.088	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	502	THR	0	0.053	0.026	37.281	0.004	0.004	0.000	0.000	0.000	0.000
18	A	503	ARG	1	1.015	1.000	39.849	0.010	0.010	0.000	0.000	0.000	0.000
19	A	504	ARG	1	0.956	0.978	40.955	0.023	0.023	0.000	0.000	0.000	0.000
20	A	505	ASN	0	-0.049	-0.034	38.800	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	506	TYR	0	0.084	0.043	34.354	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	507	GLU	-1	-0.886	-0.948	35.189	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	508	ALA	0	-0.047	-0.021	34.693	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	509	ALA	0	0.030	0.007	33.363	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	510	ASN	0	0.027	0.014	30.653	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	511	SER	0	0.005	-0.004	29.770	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	512	LEU	0	-0.049	-0.011	29.992	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	513	ILE	0	0.011	0.011	25.367	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	514	GLN	0	-0.009	-0.005	25.654	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	515	ASN	0	-0.004	-0.030	25.465	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	516	LEU	0	0.000	0.003	25.005	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	517	PHE	0	0.032	0.002	19.343	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	518	LYS	1	0.897	0.957	21.290	0.092	0.092	0.000	0.000	0.000	0.000
34	A	519	VAL	0	-0.021	-0.021	22.851	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	520	THR	0	0.023	0.011	19.715	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	521	PRO	0	0.004	0.017	17.087	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	522	ALA	0	-0.016	-0.004	18.127	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	523	MET	0	-0.058	-0.027	20.626	0.001	0.001	0.000	0.000	0.000	0.000
39	A	524	GLY	0	0.043	0.033	16.277	0.003	0.003	0.000	0.000	0.000	0.000
40	A	525	ILE	0	-0.056	-0.003	16.014	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	526	GLN	0	0.016	0.006	11.566	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	527	MET	0	-0.009	0.009	15.958	0.029	0.029	0.000	0.000	0.000	0.000
43	A	528	LYS	1	0.953	0.998	14.709	0.040	0.040	0.000	0.000	0.000	0.000
44	A	529	LYS	1	0.952	0.960	19.738	0.022	0.022	0.000	0.000	0.000	0.000
45	A	530	ALA	0	0.017	0.026	23.307	0.003	0.003	0.000	0.000	0.000	0.000
46	A	531	ILE	0	0.025	0.006	25.555	0.009	0.009	0.000	0.000	0.000	0.000
47	A	532	MET	0	-0.064	-0.029	27.905	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	533	ILE	0	-0.011	-0.003	31.175	0.006	0.006	0.000	0.000	0.000	0.000
49	A	534	GLU	-1	-0.881	-0.948	34.414	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	535	VAL	0	-0.017	-0.008	37.688	0.003	0.003	0.000	0.000	0.000	0.000
51	A	536	ASP	-1	-0.828	-0.925	40.704	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	537	ASP	-1	-0.885	-0.937	43.823	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	538	ARG	1	0.903	0.942	45.026	0.014	0.014	0.000	0.000	0.000	0.000
54	A	539	THR	0	0.032	0.010	44.829	0.000	0.000	0.000	0.000	0.000	0.000
55	A	540	GLU	-1	-0.832	-0.932	43.926	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	541	ALA	0	-0.039	-0.006	43.087	0.001	0.001	0.000	0.000	0.000	0.000
57	A	542	TYR	0	-0.004	-0.016	38.663	0.001	0.001	0.000	0.000	0.000	0.000
58	A	543	LEU	0	-0.022	-0.009	39.333	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	544	ARG	1	0.997	1.002	40.128	0.012	0.012	0.000	0.000	0.000	0.000
60	A	545	ALA	0	0.006	0.011	36.667	0.001	0.001	0.000	0.000	0.000	0.000
61	A	546	LEU	0	-0.032	-0.030	34.701	0.000	0.000	0.000	0.000	0.000	0.000
62	A	547	GLN	0	-0.012	-0.012	35.609	0.002	0.002	0.000	0.000	0.000	0.000
63	A	548	GLN	0	-0.044	-0.021	36.681	0.003	0.003	0.000	0.000	0.000	0.000
64	A	549	LYS	1	0.924	0.963	32.024	0.005	0.005	0.000	0.000	0.000	0.000
65	A	550	VAL	0	-0.026	-0.001	30.912	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	551	THR	0	-0.006	0.010	27.487	0.006	0.006	0.000	0.000	0.000	0.000
67	A	552	SER	0	0.022	-0.011	26.735	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	553	ASP	-1	-0.914	-0.951	23.264	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	554	THR	0	-0.089	-0.026	23.663	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	555	GLN	0	0.044	0.007	19.139	0.003	0.003	0.000	0.000	0.000	0.000
71	A	556	ILE	0	-0.009	0.002	24.472	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	557	VAL	0	0.024	0.008	27.036	0.008	0.008	0.000	0.000	0.000	0.000
73	A	558	VAL	0	-0.021	-0.017	29.573	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	559	CYS	0	-0.020	0.009	32.147	0.007	0.007	0.000	0.000	0.000	0.000
75	A	560	LEU	0	-0.012	0.001	35.143	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	561	LEU	0	0.006	-0.010	37.047	0.005	0.005	0.000	0.000	0.000	0.000
77	A	562	SER	0	-0.031	-0.029	40.799	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	563	SER	0	-0.032	-0.025	43.384	0.000	0.000	0.000	0.000	0.000	0.000
79	A	564	ASN	0	-0.021	-0.004	44.701	0.001	0.001	0.000	0.000	0.000	0.000
80	A	565	ARG	1	0.914	0.926	45.889	0.027	0.027	0.000	0.000	0.000	0.000
81	A	566	LYS	1	0.972	0.997	47.361	0.038	0.038	0.000	0.000	0.000	0.000
82	A	567	ASP	-1	-0.756	-0.846	47.903	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	568	LYS	1	0.903	0.948	44.576	0.029	0.029	0.000	0.000	0.000	0.000
84	A	569	TYR	0	-0.018	-0.013	40.585	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	570	ASP	-1	-0.854	-0.943	43.459	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	571	ALA	0	-0.033	-0.014	44.929	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	572	ILE	0	0.001	-0.001	39.596	0.000	0.000	0.000	0.000	0.000	0.000
88	A	573	LYS	1	0.953	0.984	37.474	0.061	0.061	0.000	0.000	0.000	0.000
89	A	574	LYS	1	0.960	0.976	40.544	0.030	0.030	0.000	0.000	0.000	0.000
90	A	575	TYR	0	0.098	0.052	39.194	0.000	0.000	0.000	0.000	0.000	0.000
91	A	576	LEU	0	-0.039	-0.025	35.255	0.000	0.000	0.000	0.000	0.000	0.000
92	A	577	CYS	0	-0.103	-0.061	37.447	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	578	THR	0	-0.058	-0.057	39.014	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	579	ASP	-1	-0.859	-0.909	39.526	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	580	CYS	0	-0.123	-0.041	33.515	0.003	0.003	0.000	0.000	0.000	0.000
96	A	581	PRO	0	0.022	0.020	32.275	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	582	THR	0	-0.004	0.006	28.171	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	583	PRO	0	0.030	0.022	27.574	0.002	0.002	0.000	0.000	0.000	0.000
99	A	584	SER	0	0.043	0.018	30.034	0.000	0.000	0.000	0.000	0.000	0.000
100	A	585	GLN	0	-0.069	-0.045	29.978	0.000	0.000	0.000	0.000	0.000	0.000
101	A	586	CYS	0	-0.004	0.009	34.240	0.003	0.003	0.000	0.000	0.000	0.000
102	A	587	VAL	0	0.036	0.023	33.871	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	588	VAL	0	0.022	0.014	37.225	0.004	0.004	0.000	0.000	0.000	0.000
104	A	589	ALA	0	0.055	0.013	38.632	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	590	ARG	1	0.958	0.974	39.521	0.042	0.042	0.000	0.000	0.000	0.000
106	A	591	THR	0	-0.029	-0.020	39.091	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	592	LEU	0	0.021	0.007	34.018	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	593	GLY	0	-0.016	0.022	35.874	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	594	LYS	1	0.946	0.956	36.661	0.070	0.070	0.000	0.000	0.000	0.000
110	A	595	GLN	0	0.096	0.049	32.194	0.005	0.005	0.000	0.000	0.000	0.000
111	A	596	GLN	0	0.018	0.005	32.416	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	597	THR	0	-0.010	-0.010	34.090	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	598	VAL	0	0.012	0.007	28.922	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	599	MET	0	0.041	0.024	27.521	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	600	ALA	0	0.016	0.029	29.630	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	601	ILE	0	-0.024	0.002	29.130	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	602	ALA	0	0.050	0.017	25.611	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	603	THR	0	-0.003	-0.005	26.133	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	604	LYS	1	0.906	0.957	27.371	0.085	0.085	0.000	0.000	0.000	0.000
120	A	605	ILE	0	0.023	0.011	23.790	0.002	0.002	0.000	0.000	0.000	0.000
121	A	606	ALA	0	0.036	0.009	22.990	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	607	LEU	0	-0.036	-0.027	23.805	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	608	GLN	0	-0.047	-0.051	26.259	0.001	0.001	0.000	0.000	0.000	0.000
124	A	609	MET	0	-0.051	-0.016	18.703	0.006	0.006	0.000	0.000	0.000	0.000
125	A	610	ASN	0	-0.041	-0.007	21.619	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	611	CYS	0	-0.057	-0.015	23.867	0.006	0.006	0.000	0.000	0.000	0.000
127	A	612	LYS	1	1.014	1.018	26.369	0.099	0.099	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:486:ALA)