FMO DATABASE

FMODB ID: 2NRNR

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:

Apendix: None

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	127
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1100872.054729
FMO2-HF: Nuclear repulsion	1049190.780678
FMO2-HF: Total energy	-51681.274051
FMO2-MP2: Total energy	-51826.2152

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.
1.137	2.58	-0.01	-0.679	-0.754	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 : 0.018

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	0.046	0.032	3.875	-0.225	1.218	-0.010	-0.679	-0.754	0.003
4	A	489	ILE	0	-0.015	0.001	6.257	0.652	0.652	0.000	0.000	0.000	0.000
5	A	490	SER	0	0.040	0.024	8.887	0.004	0.004	0.000	0.000	0.000	0.000
6	A	491	VAL	0	-0.050	-0.026	10.336	0.102	0.102	0.000	0.000	0.000	0.000
7	A	492	LYS	1	0.891	0.925	12.566	0.292	0.292	0.000	0.000	0.000	0.000
8	A	493	PRO	0	0.010	0.016	13.089	0.012	0.012	0.000	0.000	0.000	0.000
9	A	494	LEU	0	0.000	-0.008	15.488	0.020	0.020	0.000	0.000	0.000	0.000
10	A	495	ASP	-1	-0.912	-0.989	16.328	-0.072	-0.072	0.000	0.000	0.000	0.000
11	A	496	ASN	0	0.013	0.031	19.337	0.017	0.017	0.000	0.000	0.000	0.000
12	A	497	TRP	0	0.021	-0.006	22.593	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	498	LEU	0	0.002	0.016	25.602	0.006	0.006	0.000	0.000	0.000	0.000
14	A	499	LEU	0	0.001	0.000	29.193	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	500	ILE	0	-0.011	-0.006	31.368	0.006	0.006	0.000	0.000	0.000	0.000
16	A	501	TYR	0	-0.050	-0.057	34.379	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	502	THR	0	0.058	0.025	37.318	0.004	0.004	0.000	0.000	0.000	0.000
18	A	503	ARG	1	1.003	1.003	39.855	0.009	0.009	0.000	0.000	0.000	0.000
19	A	504	ARG	1	0.948	0.975	40.962	0.022	0.022	0.000	0.000	0.000	0.000
20	A	505	ASN	0	-0.046	-0.033	38.936	0.000	0.000	0.000	0.000	0.000	0.000
21	A	506	TYR	0	0.101	0.048	34.179	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	507	GLU	-1	-0.883	-0.940	35.198	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	508	ALA	0	-0.049	-0.015	34.704	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	509	ALA	0	0.030	0.005	33.406	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	510	ASN	0	-0.007	-0.007	30.653	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	511	SER	0	0.013	-0.004	29.781	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	512	LEU	0	-0.052	-0.013	30.005	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	513	ILE	0	0.020	0.012	25.312	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	514	GLN	0	0.002	0.003	25.666	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	515	ASN	0	-0.009	-0.036	25.480	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	516	LEU	0	0.006	0.007	25.113	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	517	PHE	0	0.022	0.000	18.962	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	518	LYS	1	0.890	0.957	21.305	0.089	0.089	0.000	0.000	0.000	0.000
34	A	519	VAL	0	-0.016	-0.021	22.869	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	520	THR	0	0.019	0.015	19.580	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	521	PRO	0	0.015	0.021	17.003	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	522	ALA	0	-0.025	-0.010	18.143	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	523	MET	0	-0.059	-0.024	20.641	0.001	0.001	0.000	0.000	0.000	0.000
39	A	524	GLY	0	0.046	0.037	16.337	0.002	0.002	0.000	0.000	0.000	0.000
40	A	525	ILE	0	-0.053	-0.005	16.081	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	526	GLN	0	0.012	0.003	11.212	0.054	0.054	0.000	0.000	0.000	0.000
42	A	527	MET	0	-0.039	-0.002	15.999	0.028	0.028	0.000	0.000	0.000	0.000
43	A	528	LYS	1	0.953	0.991	14.050	0.093	0.093	0.000	0.000	0.000	0.000
44	A	529	LYS	1	0.946	0.958	19.743	0.023	0.023	0.000	0.000	0.000	0.000
45	A	530	ALA	0	0.004	0.026	23.312	0.003	0.003	0.000	0.000	0.000	0.000
46	A	531	ILE	0	0.055	0.016	25.660	0.009	0.009	0.000	0.000	0.000	0.000
47	A	532	MET	0	-0.069	-0.030	28.017	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	533	ILE	0	0.002	0.002	31.177	0.006	0.006	0.000	0.000	0.000	0.000
49	A	534	GLU	-1	-0.827	-0.899	34.526	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	535	VAL	0	-0.014	-0.007	37.690	0.003	0.003	0.000	0.000	0.000	0.000
51	A	536	ASP	-1	-0.740	-0.861	40.815	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	537	ASP	-1	-0.825	-0.869	43.932	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	538	ARG	1	0.785	0.859	45.143	0.013	0.013	0.000	0.000	0.000	0.000
54	A	539	THR	0	0.041	0.017	44.938	0.000	0.000	0.000	0.000	0.000	0.000
55	A	540	GLU	-1	-0.789	-0.906	44.025	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	541	ALA	0	-0.041	-0.006	43.279	0.001	0.001	0.000	0.000	0.000	0.000
57	A	542	TYR	0	-0.007	-0.027	38.581	0.001	0.001	0.000	0.000	0.000	0.000
58	A	543	LEU	0	-0.019	-0.005	39.432	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	544	ARG	1	0.978	0.990	40.223	0.012	0.012	0.000	0.000	0.000	0.000
60	A	545	ALA	0	-0.005	0.006	36.811	0.001	0.001	0.000	0.000	0.000	0.000
61	A	546	LEU	0	-0.024	-0.026	34.914	0.000	0.000	0.000	0.000	0.000	0.000
62	A	547	GLN	0	-0.007	-0.013	35.702	0.002	0.002	0.000	0.000	0.000	0.000
63	A	548	GLN	0	-0.029	-0.016	36.776	0.003	0.003	0.000	0.000	0.000	0.000
64	A	549	LYS	1	0.896	0.950	32.121	0.005	0.005	0.000	0.000	0.000	0.000
65	A	550	VAL	0	-0.025	0.004	31.009	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	551	THR	0	-0.013	0.002	27.951	0.006	0.006	0.000	0.000	0.000	0.000
67	A	552	SER	0	0.013	-0.011	27.066	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	553	ASP	-1	-0.898	-0.945	23.361	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	554	THR	0	-0.091	-0.026	23.748	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	555	GLN	0	0.046	0.013	18.958	0.002	0.002	0.000	0.000	0.000	0.000
71	A	556	ILE	0	-0.014	-0.010	24.561	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	557	VAL	0	0.026	0.008	27.123	0.008	0.008	0.000	0.000	0.000	0.000
73	A	558	VAL	0	-0.014	-0.013	29.481	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	559	CYS	0	-0.020	0.015	32.243	0.007	0.007	0.000	0.000	0.000	0.000
75	A	560	LEU	0	-0.004	0.001	35.015	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	561	LEU	0	0.007	0.001	37.150	0.005	0.005	0.000	0.000	0.000	0.000
77	A	562	SER	0	-0.026	-0.050	40.902	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	563	SER	0	-0.025	-0.022	43.391	0.000	0.000	0.000	0.000	0.000	0.000
79	A	564	ASN	0	-0.020	-0.007	44.799	0.000	0.000	0.000	0.000	0.000	0.000
80	A	565	ARG	1	0.873	0.899	45.984	0.026	0.026	0.000	0.000	0.000	0.000
81	A	566	LYS	1	0.895	0.942	47.456	0.039	0.039	0.000	0.000	0.000	0.000
82	A	567	ASP	-1	-0.735	-0.831	47.992	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	568	LYS	1	0.849	0.914	44.509	0.028	0.028	0.000	0.000	0.000	0.000
84	A	569	TYR	0	-0.001	-0.009	40.799	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	570	ASP	-1	-0.815	-0.908	43.547	-0.041	-0.041	0.000	0.000	0.000	0.000
86	A	571	ALA	0	-0.024	-0.006	45.013	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	572	ILE	0	0.006	0.003	39.724	0.000	0.000	0.000	0.000	0.000	0.000
88	A	573	LYS	1	0.954	0.982	37.792	0.057	0.057	0.000	0.000	0.000	0.000
89	A	574	LYS	1	0.961	0.973	40.623	0.029	0.029	0.000	0.000	0.000	0.000
90	A	575	TYR	0	0.042	0.035	39.660	0.000	0.000	0.000	0.000	0.000	0.000
91	A	576	LEU	0	-0.026	-0.020	35.374	0.000	0.000	0.000	0.000	0.000	0.000
92	A	577	CYS	0	-0.098	-0.061	37.522	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	578	THR	0	-0.068	-0.055	39.081	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	579	ASP	-1	-0.824	-0.897	39.599	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	580	CYS	0	-0.097	-0.031	33.535	0.003	0.003	0.000	0.000	0.000	0.000
96	A	581	PRO	0	0.002	0.014	32.481	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	582	THR	0	0.020	0.012	28.147	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	583	PRO	0	0.023	0.017	27.709	0.003	0.003	0.000	0.000	0.000	0.000
99	A	584	SER	0	0.041	0.015	30.115	0.001	0.001	0.000	0.000	0.000	0.000
100	A	585	GLN	0	-0.065	-0.033	30.102	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	586	CYS	0	-0.011	0.008	34.325	0.003	0.003	0.000	0.000	0.000	0.000
102	A	587	VAL	0	0.017	0.010	33.928	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	588	VAL	0	0.019	0.011	37.320	0.004	0.004	0.000	0.000	0.000	0.000
104	A	589	ALA	0	0.042	0.011	38.642	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	590	ARG	1	0.963	0.977	39.533	0.041	0.041	0.000	0.000	0.000	0.000
106	A	591	THR	0	0.017	0.002	39.124	0.000	0.000	0.000	0.000	0.000	0.000
107	A	592	LEU	0	0.009	0.010	34.154	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	593	GLY	0	-0.014	0.020	35.888	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	594	LYS	1	0.912	0.937	36.679	0.072	0.072	0.000	0.000	0.000	0.000
110	A	595	GLN	0	0.098	0.046	32.267	0.004	0.004	0.000	0.000	0.000	0.000
111	A	596	GLN	0	0.048	0.025	32.432	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	597	THR	0	-0.011	-0.014	34.104	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	598	VAL	0	0.012	0.007	28.911	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	599	MET	0	0.049	0.028	27.490	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	600	ALA	0	0.014	0.036	29.706	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	601	ILE	0	-0.031	-0.006	29.370	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	602	ALA	0	0.059	0.024	25.723	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	603	THR	0	-0.004	-0.019	26.209	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	604	LYS	1	0.914	0.963	27.436	0.083	0.083	0.000	0.000	0.000	0.000
120	A	605	ILE	0	0.029	0.014	23.906	0.001	0.001	0.000	0.000	0.000	0.000
121	A	606	ALA	0	0.045	0.013	23.058	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	607	LEU	0	-0.029	-0.024	23.863	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	608	GLN	0	-0.027	-0.042	26.313	0.001	0.001	0.000	0.000	0.000	0.000
124	A	609	MET	0	-0.049	-0.016	18.843	0.003	0.003	0.000	0.000	0.000	0.000
125	A	610	ASN	0	-0.049	-0.010	21.994	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	611	CYS	0	-0.062	-0.010	23.913	0.006	0.006	0.000	0.000	0.000	0.000
127	A	612	LYS	1	1.016	1.018	26.417	0.101	0.101	0.000	0.000	0.000	0.000

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