FMO DATABASE

FMODB ID: ZVZJN

Calculation Name: 3FPN-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FPN

Chain ID: B

ChEMBL ID:

UniProt ID: D0VX12

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	94
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-727176.566901
FMO2-HF: Nuclear repulsion	689002.820064
FMO2-HF: Total energy	-38173.746837
FMO2-MP2: Total energy	-38286.442931

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:157:LEU)

Summations of interaction energy for fragment #1(B:157:LEU)

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.
-5.42	-1.489	2.787	-1.574	-5.145	-0.003

Interaction energy analysis for fragmet #1(B:157:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.012

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	159	VAL	0	-0.017	-0.011	3.834	-2.030	-0.740	-0.012	-0.604	-0.674	0.002
4	B	160	SER	0	-0.024	-0.012	6.546	0.416	0.416	0.000	0.000	0.000	0.000
5	B	161	LEU	0	-0.001	-0.007	8.911	-0.124	-0.124	0.000	0.000	0.000	0.000
6	B	162	ARG	1	0.856	0.901	12.512	0.040	0.040	0.000	0.000	0.000	0.000
7	B	163	VAL	0	0.017	0.016	15.603	-0.035	-0.035	0.000	0.000	0.000	0.000
8	B	164	GLY	0	0.007	0.006	19.194	0.020	0.020	0.000	0.000	0.000	0.000
9	B	165	MET	0	-0.150	-0.057	11.434	-0.030	-0.030	0.000	0.000	0.000	0.000
10	B	166	GLU	-1	-0.889	-0.934	16.736	-0.142	-0.142	0.000	0.000	0.000	0.000
11	B	167	ILE	0	-0.065	-0.049	11.386	-0.056	-0.056	0.000	0.000	0.000	0.000
12	B	168	GLU	-1	-0.742	-0.860	15.700	-0.300	-0.300	0.000	0.000	0.000	0.000
13	B	169	ARG	1	0.887	0.940	15.504	0.193	0.193	0.000	0.000	0.000	0.000
14	B	170	ASN	0	0.012	-0.023	15.534	-0.040	-0.040	0.000	0.000	0.000	0.000
15	B	171	ALA	0	0.001	0.012	12.769	-0.052	-0.052	0.000	0.000	0.000	0.000
16	B	172	LEU	0	0.020	0.017	10.606	-0.125	-0.125	0.000	0.000	0.000	0.000
17	B	173	LEU	0	-0.036	-0.026	11.054	-0.101	-0.101	0.000	0.000	0.000	0.000
18	B	174	ARG	1	0.814	0.902	10.709	0.393	0.393	0.000	0.000	0.000	0.000
19	B	175	ARG	1	1.002	1.018	4.707	1.353	1.445	-0.001	-0.003	-0.088	0.000
20	B	176	LEU	0	-0.010	-0.004	6.491	-0.358	-0.358	0.000	0.000	0.000	0.000
21	B	177	VAL	0	-0.012	-0.009	8.302	-0.041	-0.041	0.000	0.000	0.000	0.000
22	B	178	ASP	-1	-0.930	-0.960	4.687	-1.287	-1.225	-0.001	-0.003	-0.058	0.000
23	B	179	ILE	0	-0.108	-0.034	2.639	-1.530	-0.399	0.428	-0.349	-1.211	-0.004
24	B	180	GLN	0	-0.016	-0.029	5.163	0.148	0.261	-0.001	-0.003	-0.109	0.000
25	B	181	TYR	0	-0.011	0.008	7.555	0.253	0.253	0.000	0.000	0.000	0.000
26	B	182	ASP	-1	-0.821	-0.897	10.932	-0.403	-0.403	0.000	0.000	0.000	0.000
27	B	183	ARG	1	0.823	0.886	14.102	0.280	0.280	0.000	0.000	0.000	0.000
28	B	184	ASN	0	-0.025	-0.035	16.621	0.027	0.027	0.000	0.000	0.000	0.000
29	B	185	ASP	-1	-0.770	-0.870	19.810	-0.204	-0.204	0.000	0.000	0.000	0.000
30	B	186	ILE	0	-0.070	-0.030	22.708	0.017	0.017	0.000	0.000	0.000	0.000
31	B	187	ASP	-1	-0.853	-0.928	21.415	-0.120	-0.120	0.000	0.000	0.000	0.000
32	B	188	PHE	0	-0.010	-0.013	21.590	-0.011	-0.011	0.000	0.000	0.000	0.000
33	B	189	ARG	1	0.843	0.940	15.929	0.240	0.240	0.000	0.000	0.000	0.000
34	B	190	ARG	1	0.879	0.931	15.935	0.047	0.047	0.000	0.000	0.000	0.000
35	B	191	GLY	0	0.031	0.018	12.430	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	192	THR	0	-0.069	-0.030	13.158	-0.053	-0.053	0.000	0.000	0.000	0.000
37	B	193	PHE	0	0.026	0.002	12.283	0.029	0.029	0.000	0.000	0.000	0.000
38	B	194	ARG	1	0.888	0.963	16.044	0.129	0.129	0.000	0.000	0.000	0.000
39	B	195	VAL	0	-0.028	-0.033	18.311	-0.009	-0.009	0.000	0.000	0.000	0.000
40	B	196	ARG	1	0.823	0.882	20.941	0.130	0.130	0.000	0.000	0.000	0.000
41	B	197	GLY	0	0.028	0.016	24.387	0.007	0.007	0.000	0.000	0.000	0.000
42	B	198	ASP	-1	-0.908	-0.942	22.568	-0.144	-0.144	0.000	0.000	0.000	0.000
43	B	199	VAL	0	0.033	0.021	21.736	0.002	0.002	0.000	0.000	0.000	0.000
44	B	200	VAL	0	-0.030	-0.015	15.741	-0.014	-0.014	0.000	0.000	0.000	0.000
45	B	201	GLU	-1	-0.749	-0.825	18.427	-0.088	-0.088	0.000	0.000	0.000	0.000
46	B	202	ILE	0	0.042	0.015	12.050	-0.033	-0.033	0.000	0.000	0.000	0.000
47	B	203	PHE	0	-0.015	-0.001	15.391	0.060	0.060	0.000	0.000	0.000	0.000
48	B	204	PRO	0	0.058	0.028	12.696	-0.052	-0.052	0.000	0.000	0.000	0.000
49	B	205	ALA	0	0.027	0.002	11.146	0.013	0.013	0.000	0.000	0.000	0.000
50	B	206	SER	0	-0.082	-0.044	13.038	0.022	0.022	0.000	0.000	0.000	0.000
51	B	207	ARG	1	0.828	0.890	14.752	-0.120	-0.120	0.000	0.000	0.000	0.000
52	B	208	ASP	-1	-0.856	-0.925	18.312	0.107	0.107	0.000	0.000	0.000	0.000
53	B	209	GLU	-1	-0.854	-0.888	13.992	0.160	0.160	0.000	0.000	0.000	0.000
54	B	210	HIS	0	-0.059	-0.035	18.418	-0.024	-0.024	0.000	0.000	0.000	0.000
55	B	211	CYS	0	-0.094	-0.040	17.840	-0.009	-0.009	0.000	0.000	0.000	0.000
56	B	212	ILE	0	0.033	0.025	14.181	0.018	0.018	0.000	0.000	0.000	0.000
57	B	213	ARG	1	0.836	0.907	17.693	0.033	0.033	0.000	0.000	0.000	0.000
58	B	214	VAL	0	0.004	-0.005	15.391	0.019	0.019	0.000	0.000	0.000	0.000
59	B	215	GLU	-1	-0.836	-0.921	18.861	-0.084	-0.084	0.000	0.000	0.000	0.000
60	B	216	PHE	0	0.017	-0.006	15.593	-0.007	-0.007	0.000	0.000	0.000	0.000
61	B	217	PHE	0	0.022	0.023	21.659	0.009	0.009	0.000	0.000	0.000	0.000
62	B	218	GLY	0	-0.001	-0.002	23.773	0.002	0.002	0.000	0.000	0.000	0.000
63	B	219	ASP	-1	-0.990	-1.001	19.690	-0.162	-0.162	0.000	0.000	0.000	0.000
64	B	220	GLU	-1	-0.848	-0.924	19.461	-0.078	-0.078	0.000	0.000	0.000	0.000
65	B	221	ILE	0	-0.077	-0.027	14.893	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	222	GLU	-1	-0.779	-0.893	19.502	-0.042	-0.042	0.000	0.000	0.000	0.000
67	B	223	ARG	1	0.757	0.851	21.760	0.066	0.066	0.000	0.000	0.000	0.000
68	B	224	ILE	0	-0.016	0.002	16.150	-0.023	-0.023	0.000	0.000	0.000	0.000
69	B	225	ARG	1	0.806	0.896	20.205	0.050	0.050	0.000	0.000	0.000	0.000
70	B	226	GLU	-1	-0.847	-0.892	19.528	0.062	0.062	0.000	0.000	0.000	0.000
71	B	227	VAL	0	-0.034	-0.034	21.613	0.001	0.001	0.000	0.000	0.000	0.000
72	B	228	ASP	-1	-0.786	-0.890	22.826	-0.029	-0.029	0.000	0.000	0.000	0.000
73	B	229	ALA	0	-0.056	-0.045	22.210	-0.007	-0.007	0.000	0.000	0.000	0.000
74	B	230	LEU	0	-0.043	-0.023	24.315	-0.008	-0.008	0.000	0.000	0.000	0.000
75	B	231	THR	0	-0.023	-0.042	27.425	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	232	GLY	0	-0.060	-0.021	27.235	0.000	0.000	0.000	0.000	0.000	0.000
77	B	233	GLU	-1	-0.884	-0.912	28.236	-0.012	-0.012	0.000	0.000	0.000	0.000
78	B	234	VAL	0	-0.033	-0.030	25.979	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	235	LEU	0	-0.021	-0.007	24.352	0.005	0.005	0.000	0.000	0.000	0.000
80	B	236	GLY	0	0.008	0.006	24.450	0.012	0.012	0.000	0.000	0.000	0.000
81	B	237	GLU	-1	-0.831	-0.895	23.613	-0.023	-0.023	0.000	0.000	0.000	0.000
82	B	238	ARG	1	0.817	0.888	16.516	-0.118	-0.118	0.000	0.000	0.000	0.000
83	B	239	GLU	-1	-0.783	-0.870	18.669	0.038	0.038	0.000	0.000	0.000	0.000
84	B	240	HIS	0	0.019	-0.001	13.783	-0.013	-0.013	0.000	0.000	0.000	0.000
85	B	241	VAL	0	-0.020	-0.014	13.224	0.030	0.030	0.000	0.000	0.000	0.000
86	B	242	ALA	0	-0.008	-0.011	8.756	-0.009	-0.009	0.000	0.000	0.000	0.000
87	B	243	ILE	0	0.017	0.023	8.146	0.077	0.077	0.000	0.000	0.000	0.000
88	B	244	PHE	0	0.037	0.009	5.294	-0.227	-0.227	0.000	0.000	0.000	0.000
89	B	245	PRO	0	0.033	-0.002	2.456	-1.156	-0.308	0.748	-0.348	-1.248	-0.001
90	B	246	ALA	0	-0.005	0.012	5.273	0.312	0.354	-0.001	-0.002	-0.039	0.000
91	B	247	SER	0	-0.010	-0.004	7.130	0.173	0.173	0.000	0.000	0.000	0.000
92	B	248	HIS	0	0.024	0.003	6.295	0.030	0.030	0.000	0.000	0.000	0.000
93	B	249	PHE	0	-0.090	-0.036	6.987	0.103	0.103	0.000	0.000	0.000	0.000
94	B	250	VAL	0	0.020	0.019	2.452	-1.000	-0.647	1.627	-0.262	-1.718	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:157:LEU)