FMO DATABASE

FMODB ID: 6Y7YZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1106035.076254
FMO2-HF: Nuclear repulsion	1054353.3562
FMO2-HF: Total energy	-51681.720054
FMO2-MP2: Total energy	-51826.65543

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.
1.535	3.016	-0.006	-0.692	-0.783	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 : 0.059 / q_NPA : 0.028

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	0.044	0.036	3.920	-0.083	1.398	-0.006	-0.692	-0.783	0.003
4	A	489	ILE	0	-0.033	-0.011	5.753	0.791	0.791	0.000	0.000	0.000	0.000
5	A	490	SER	0	0.029	0.017	8.707	0.125	0.125	0.000	0.000	0.000	0.000
6	A	491	VAL	0	-0.037	-0.019	9.591	0.082	0.082	0.000	0.000	0.000	0.000
7	A	492	LYS	1	0.839	0.917	11.976	0.274	0.274	0.000	0.000	0.000	0.000
8	A	493	PRO	0	0.021	0.017	12.852	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	494	LEU	0	-0.010	-0.019	15.051	0.016	0.016	0.000	0.000	0.000	0.000
10	A	495	ASP	-1	-0.875	-0.953	15.849	-0.064	-0.064	0.000	0.000	0.000	0.000
11	A	496	ASN	0	0.037	0.037	19.330	0.014	0.014	0.000	0.000	0.000	0.000
12	A	497	TRP	0	0.017	-0.009	22.156	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	498	LEU	0	0.010	0.015	25.215	0.005	0.005	0.000	0.000	0.000	0.000
14	A	499	LEU	0	-0.031	-0.019	28.805	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	500	ILE	0	0.026	0.018	30.869	0.005	0.005	0.000	0.000	0.000	0.000
16	A	501	TYR	0	-0.079	-0.072	33.917	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	502	THR	0	0.025	0.020	36.945	0.004	0.004	0.000	0.000	0.000	0.000
18	A	503	ARG	1	1.025	1.013	39.794	0.010	0.010	0.000	0.000	0.000	0.000
19	A	504	ARG	1	0.917	0.965	40.889	0.024	0.024	0.000	0.000	0.000	0.000
20	A	505	ASN	0	-0.020	-0.030	38.727	0.000	0.000	0.000	0.000	0.000	0.000
21	A	506	TYR	0	0.086	0.051	33.965	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	507	GLU	-1	-0.880	-0.936	35.004	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	508	ALA	0	-0.023	0.003	34.567	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	509	ALA	0	0.027	0.005	33.168	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	510	ASN	0	0.008	-0.014	30.416	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	511	SER	0	-0.012	-0.013	29.727	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	512	LEU	0	-0.033	-0.009	29.653	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	513	ILE	0	0.008	0.008	25.203	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	514	GLN	0	0.042	0.009	25.335	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	515	ASN	0	-0.003	-0.005	25.961	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	516	LEU	0	0.015	0.003	24.739	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	517	PHE	0	0.000	-0.009	19.177	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	518	LYS	1	0.853	0.932	21.346	0.103	0.103	0.000	0.000	0.000	0.000
34	A	519	VAL	0	-0.015	-0.009	23.213	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	520	THR	0	0.004	-0.007	19.006	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	521	PRO	0	-0.006	0.001	17.111	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	522	ALA	0	-0.006	0.002	17.811	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	523	MET	0	-0.065	-0.023	20.157	0.009	0.009	0.000	0.000	0.000	0.000
39	A	524	GLY	0	0.032	0.032	15.868	0.005	0.005	0.000	0.000	0.000	0.000
40	A	525	ILE	0	-0.023	-0.006	15.461	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	526	GLN	0	0.029	0.023	10.935	0.072	0.072	0.000	0.000	0.000	0.000
42	A	527	MET	0	-0.046	-0.009	15.302	0.040	0.040	0.000	0.000	0.000	0.000
43	A	528	LYS	1	0.868	0.926	14.131	0.088	0.088	0.000	0.000	0.000	0.000
44	A	529	LYS	1	0.915	0.957	19.580	0.034	0.034	0.000	0.000	0.000	0.000
45	A	530	ALA	0	0.027	0.028	23.345	0.008	0.008	0.000	0.000	0.000	0.000
46	A	531	ILE	0	0.055	0.017	25.198	0.007	0.007	0.000	0.000	0.000	0.000
47	A	532	MET	0	-0.080	-0.030	27.615	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	533	ILE	0	-0.015	-0.008	30.727	0.006	0.006	0.000	0.000	0.000	0.000
49	A	534	GLU	-1	-0.798	-0.887	34.078	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	535	VAL	0	-0.011	-0.009	37.320	0.003	0.003	0.000	0.000	0.000	0.000
51	A	536	ASP	-1	-0.720	-0.851	40.476	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	537	ASP	-1	-0.811	-0.865	43.350	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	538	ARG	1	0.753	0.837	44.694	0.012	0.012	0.000	0.000	0.000	0.000
54	A	539	THR	0	0.060	0.018	44.218	0.000	0.000	0.000	0.000	0.000	0.000
55	A	540	GLU	-1	-0.795	-0.887	43.604	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	541	ALA	0	-0.019	0.004	42.979	0.002	0.002	0.000	0.000	0.000	0.000
57	A	542	TYR	0	-0.009	-0.038	38.106	0.001	0.001	0.000	0.000	0.000	0.000
58	A	543	LEU	0	-0.020	-0.007	38.942	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	544	ARG	1	0.973	0.984	39.797	0.009	0.009	0.000	0.000	0.000	0.000
60	A	545	ALA	0	-0.014	-0.004	36.631	0.002	0.002	0.000	0.000	0.000	0.000
61	A	546	LEU	0	-0.023	-0.017	34.382	0.000	0.000	0.000	0.000	0.000	0.000
62	A	547	GLN	0	0.012	-0.010	35.196	0.003	0.003	0.000	0.000	0.000	0.000
63	A	548	GLN	0	0.020	0.020	36.477	0.004	0.004	0.000	0.000	0.000	0.000
64	A	549	LYS	1	0.837	0.915	31.755	0.001	0.001	0.000	0.000	0.000	0.000
65	A	550	VAL	0	-0.016	0.007	30.598	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	551	THR	0	0.003	0.007	27.883	0.005	0.005	0.000	0.000	0.000	0.000
67	A	552	SER	0	0.009	-0.009	27.015	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	553	ASP	-1	-0.893	-0.939	22.859	0.011	0.011	0.000	0.000	0.000	0.000
69	A	554	THR	0	-0.097	-0.031	23.217	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	555	GLN	0	0.062	0.021	18.359	0.000	0.000	0.000	0.000	0.000	0.000
71	A	556	ILE	0	-0.012	-0.016	23.952	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	557	VAL	0	0.036	0.014	26.446	0.008	0.008	0.000	0.000	0.000	0.000
73	A	558	VAL	0	-0.025	-0.013	28.975	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	559	CYS	0	-0.015	0.012	31.690	0.007	0.007	0.000	0.000	0.000	0.000
75	A	560	LEU	0	0.006	0.007	34.570	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	561	LEU	0	0.031	0.023	36.475	0.005	0.005	0.000	0.000	0.000	0.000
77	A	562	SER	0	-0.039	-0.055	40.296	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	563	SER	0	-0.035	-0.023	42.741	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	564	ASN	0	-0.002	-0.003	44.127	0.000	0.000	0.000	0.000	0.000	0.000
80	A	565	ARG	1	0.856	0.884	45.248	0.025	0.025	0.000	0.000	0.000	0.000
81	A	566	LYS	1	0.901	0.929	46.929	0.038	0.038	0.000	0.000	0.000	0.000
82	A	567	ASP	-1	-0.741	-0.830	47.408	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	568	LYS	1	0.808	0.903	43.693	0.028	0.028	0.000	0.000	0.000	0.000
84	A	569	TYR	0	-0.003	-0.010	40.110	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	570	ASP	-1	-0.787	-0.883	42.862	-0.038	-0.038	0.000	0.000	0.000	0.000
86	A	571	ALA	0	-0.015	0.001	44.401	0.000	0.000	0.000	0.000	0.000	0.000
87	A	572	ILE	0	0.020	0.008	39.047	0.001	0.001	0.000	0.000	0.000	0.000
88	A	573	LYS	1	0.889	0.921	37.484	0.049	0.049	0.000	0.000	0.000	0.000
89	A	574	LYS	1	0.963	0.985	40.113	0.024	0.024	0.000	0.000	0.000	0.000
90	A	575	TYR	0	0.039	0.012	39.303	0.000	0.000	0.000	0.000	0.000	0.000
91	A	576	LEU	0	-0.024	-0.040	34.773	0.000	0.000	0.000	0.000	0.000	0.000
92	A	577	CYS	0	-0.092	-0.038	36.455	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	578	THR	0	-0.077	-0.049	38.810	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	579	ASP	-1	-0.790	-0.856	38.919	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	580	CYS	0	-0.090	-0.032	32.846	0.003	0.003	0.000	0.000	0.000	0.000
96	A	581	PRO	0	0.014	0.019	31.819	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	582	THR	0	0.000	0.009	27.568	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	583	PRO	0	0.009	0.005	27.146	0.001	0.001	0.000	0.000	0.000	0.000
99	A	584	SER	0	0.062	0.027	29.244	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	585	GLN	0	-0.024	-0.007	29.675	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	586	CYS	0	-0.010	0.018	33.783	0.003	0.003	0.000	0.000	0.000	0.000
102	A	587	VAL	0	0.014	0.008	33.229	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	588	VAL	0	0.024	0.023	36.660	0.005	0.005	0.000	0.000	0.000	0.000
104	A	589	ALA	0	0.061	0.029	38.116	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	590	ARG	1	0.947	0.977	39.182	0.044	0.044	0.000	0.000	0.000	0.000
106	A	591	THR	0	-0.033	-0.035	38.581	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	592	LEU	0	0.026	0.015	33.807	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	593	GLY	0	-0.010	0.019	35.865	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	594	LYS	1	0.907	0.933	36.452	0.075	0.075	0.000	0.000	0.000	0.000
110	A	595	GLN	0	0.111	0.062	31.986	0.003	0.003	0.000	0.000	0.000	0.000
111	A	596	GLN	0	0.058	0.022	32.106	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	597	THR	0	-0.014	-0.013	33.501	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	598	VAL	0	0.006	0.005	28.357	0.000	0.000	0.000	0.000	0.000	0.000
114	A	599	MET	0	0.050	0.028	26.931	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	600	ALA	0	-0.003	0.023	29.106	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	601	ILE	0	-0.032	-0.020	28.709	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	602	ALA	0	0.047	0.016	25.126	0.000	0.000	0.000	0.000	0.000	0.000
118	A	603	THR	0	0.017	-0.010	25.484	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	604	LYS	1	0.883	0.945	26.781	0.081	0.081	0.000	0.000	0.000	0.000
120	A	605	ILE	0	0.020	0.006	23.498	0.004	0.004	0.000	0.000	0.000	0.000
121	A	606	ALA	0	0.040	0.012	22.529	0.000	0.000	0.000	0.000	0.000	0.000
122	A	607	LEU	0	-0.009	-0.007	23.023	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	608	GLN	0	-0.006	-0.021	25.793	0.002	0.002	0.000	0.000	0.000	0.000
124	A	609	MET	0	-0.025	0.000	18.371	0.006	0.006	0.000	0.000	0.000	0.000
125	A	610	ASN	0	-0.054	-0.027	21.251	-0.037	-0.037	0.000	0.000	0.000	0.000
126	A	611	CYS	0	-0.060	0.001	23.415	0.006	0.006	0.000	0.000	0.000	0.000
127	A	612	LYS	1	1.016	1.016	25.843	0.083	0.083	0.000	0.000	0.000	0.000

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