FMO DATABASE

FMODB ID: 6Y4MZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-726314.242183
FMO2-HF: Nuclear repulsion	688141.193654
FMO2-HF: Total energy	-38173.048528
FMO2-MP2: Total energy	-38285.743282

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.
-5.632	-1.885	3.62	-1.723	-5.643	0.001

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 : 0.029 / q_NPA : -0.009

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	-0.008	3.834	-2.084	-0.766	-0.013	-0.627	-0.678	0.003
4	B	160	SER	0	-0.037	-0.014	6.546	0.503	0.503	0.000	0.000	0.000	0.000
5	B	161	LEU	0	0.001	-0.015	8.955	-0.138	-0.138	0.000	0.000	0.000	0.000
6	B	162	ARG	1	0.942	0.952	12.552	0.023	0.023	0.000	0.000	0.000	0.000
7	B	163	VAL	0	0.020	0.027	15.645	-0.037	-0.037	0.000	0.000	0.000	0.000
8	B	164	GLY	0	0.031	0.008	19.230	0.022	0.022	0.000	0.000	0.000	0.000
9	B	165	MET	0	-0.141	-0.049	11.508	-0.028	-0.028	0.000	0.000	0.000	0.000
10	B	166	GLU	-1	-0.886	-0.928	16.761	-0.146	-0.146	0.000	0.000	0.000	0.000
11	B	167	ILE	0	-0.087	-0.057	11.472	-0.063	-0.063	0.000	0.000	0.000	0.000
12	B	168	GLU	-1	-0.877	-0.936	15.665	-0.279	-0.279	0.000	0.000	0.000	0.000
13	B	169	ARG	1	0.872	0.924	15.470	0.202	0.202	0.000	0.000	0.000	0.000
14	B	170	ASN	0	0.017	-0.029	15.215	-0.044	-0.044	0.000	0.000	0.000	0.000
15	B	171	ALA	0	-0.005	0.012	12.702	-0.058	-0.058	0.000	0.000	0.000	0.000
16	B	172	LEU	0	0.029	0.019	10.599	-0.139	-0.139	0.000	0.000	0.000	0.000
17	B	173	LEU	0	-0.027	-0.019	10.559	-0.112	-0.112	0.000	0.000	0.000	0.000
18	B	174	ARG	1	0.934	0.969	10.412	0.440	0.440	0.000	0.000	0.000	0.000
19	B	175	ARG	1	1.000	1.013	5.099	1.311	1.311	0.000	0.000	0.000	0.000
20	B	176	LEU	0	0.005	0.004	5.967	-0.405	-0.405	0.000	0.000	0.000	0.000
21	B	177	VAL	0	-0.003	-0.006	7.985	-0.040	-0.040	0.000	0.000	0.000	0.000
22	B	178	ASP	-1	-0.946	-0.965	4.373	-1.438	-1.347	-0.001	-0.006	-0.084	0.000
23	B	179	ILE	0	-0.127	-0.036	2.560	-1.661	-0.493	0.692	-0.392	-1.467	-0.003
24	B	180	GLN	0	0.008	-0.019	4.979	0.233	0.356	-0.001	-0.005	-0.117	0.000
25	B	181	TYR	0	-0.026	0.003	7.636	0.274	0.274	0.000	0.000	0.000	0.000
26	B	182	ASP	-1	-0.883	-0.939	10.655	-0.477	-0.477	0.000	0.000	0.000	0.000
27	B	183	ARG	1	0.841	0.910	13.876	0.302	0.302	0.000	0.000	0.000	0.000
28	B	184	ASN	0	-0.032	-0.045	16.344	0.035	0.035	0.000	0.000	0.000	0.000
29	B	185	ASP	-1	-0.783	-0.893	19.553	-0.213	-0.213	0.000	0.000	0.000	0.000
30	B	186	ILE	0	-0.078	-0.034	22.370	0.018	0.018	0.000	0.000	0.000	0.000
31	B	187	ASP	-1	-0.880	-0.934	21.241	-0.114	-0.114	0.000	0.000	0.000	0.000
32	B	188	PHE	0	-0.039	-0.008	21.570	-0.011	-0.011	0.000	0.000	0.000	0.000
33	B	189	ARG	1	0.938	0.979	15.910	0.232	0.232	0.000	0.000	0.000	0.000
34	B	190	ARG	1	0.910	0.952	15.831	0.050	0.050	0.000	0.000	0.000	0.000
35	B	191	GLY	0	0.022	0.014	12.396	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	192	THR	0	-0.066	-0.024	12.904	-0.058	-0.058	0.000	0.000	0.000	0.000
37	B	193	PHE	0	0.025	0.002	12.161	0.027	0.027	0.000	0.000	0.000	0.000
38	B	194	ARG	1	0.891	0.954	16.052	0.133	0.133	0.000	0.000	0.000	0.000
39	B	195	VAL	0	-0.022	-0.029	17.930	-0.009	-0.009	0.000	0.000	0.000	0.000
40	B	196	ARG	1	0.843	0.914	20.457	0.135	0.135	0.000	0.000	0.000	0.000
41	B	197	GLY	0	0.025	0.016	23.942	0.008	0.008	0.000	0.000	0.000	0.000
42	B	198	ASP	-1	-0.883	-0.920	22.362	-0.151	-0.151	0.000	0.000	0.000	0.000
43	B	199	VAL	0	0.040	0.022	21.688	0.004	0.004	0.000	0.000	0.000	0.000
44	B	200	VAL	0	-0.030	-0.016	15.331	-0.015	-0.015	0.000	0.000	0.000	0.000
45	B	201	GLU	-1	-0.769	-0.864	18.416	-0.091	-0.091	0.000	0.000	0.000	0.000
46	B	202	ILE	0	0.048	0.016	11.989	-0.035	-0.035	0.000	0.000	0.000	0.000
47	B	203	PHE	0	-0.012	-0.017	15.362	0.062	0.062	0.000	0.000	0.000	0.000
48	B	204	PRO	0	0.057	0.026	12.594	-0.053	-0.053	0.000	0.000	0.000	0.000
49	B	205	ALA	0	0.023	0.003	11.062	0.012	0.012	0.000	0.000	0.000	0.000
50	B	206	SER	0	-0.067	-0.015	12.930	0.021	0.021	0.000	0.000	0.000	0.000
51	B	207	ARG	1	0.948	0.976	14.589	-0.126	-0.126	0.000	0.000	0.000	0.000
52	B	208	ASP	-1	-0.927	-0.983	18.130	0.117	0.117	0.000	0.000	0.000	0.000
53	B	209	GLU	-1	-0.925	-0.945	13.976	0.185	0.185	0.000	0.000	0.000	0.000
54	B	210	HIS	0	-0.032	-0.010	18.252	-0.028	-0.028	0.000	0.000	0.000	0.000
55	B	211	CYS	0	-0.097	-0.037	17.715	-0.009	-0.009	0.000	0.000	0.000	0.000
56	B	212	ILE	0	0.046	0.031	13.850	0.020	0.020	0.000	0.000	0.000	0.000
57	B	213	ARG	1	0.868	0.927	17.641	0.032	0.032	0.000	0.000	0.000	0.000
58	B	214	VAL	0	-0.002	-0.007	15.337	0.022	0.022	0.000	0.000	0.000	0.000
59	B	215	GLU	-1	-0.847	-0.926	18.816	-0.087	-0.087	0.000	0.000	0.000	0.000
60	B	216	PHE	0	-0.008	-0.015	15.625	-0.010	-0.010	0.000	0.000	0.000	0.000
61	B	217	PHE	0	0.067	0.052	21.617	0.008	0.008	0.000	0.000	0.000	0.000
62	B	218	GLY	0	-0.017	-0.014	23.733	0.002	0.002	0.000	0.000	0.000	0.000
63	B	219	ASP	-1	-0.990	-1.004	19.575	-0.171	-0.171	0.000	0.000	0.000	0.000
64	B	220	GLU	-1	-0.841	-0.919	19.424	-0.079	-0.079	0.000	0.000	0.000	0.000
65	B	221	ILE	0	-0.098	-0.038	14.924	-0.006	-0.006	0.000	0.000	0.000	0.000
66	B	222	GLU	-1	-0.854	-0.939	19.459	-0.053	-0.053	0.000	0.000	0.000	0.000
67	B	223	ARG	1	0.819	0.896	21.742	0.063	0.063	0.000	0.000	0.000	0.000
68	B	224	ILE	0	-0.013	0.005	16.337	-0.023	-0.023	0.000	0.000	0.000	0.000
69	B	225	ARG	1	0.826	0.904	20.205	0.046	0.046	0.000	0.000	0.000	0.000
70	B	226	GLU	-1	-0.883	-0.932	19.496	0.067	0.067	0.000	0.000	0.000	0.000
71	B	227	VAL	0	-0.029	-0.031	21.511	0.001	0.001	0.000	0.000	0.000	0.000
72	B	228	ASP	-1	-0.774	-0.886	22.724	-0.028	-0.028	0.000	0.000	0.000	0.000
73	B	229	ALA	0	-0.054	-0.050	22.138	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	230	LEU	0	-0.059	-0.027	24.256	-0.008	-0.008	0.000	0.000	0.000	0.000
75	B	231	THR	0	0.002	-0.003	27.368	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	232	GLY	0	-0.070	-0.026	27.180	0.000	0.000	0.000	0.000	0.000	0.000
77	B	233	GLU	-1	-0.905	-0.948	28.177	-0.009	-0.009	0.000	0.000	0.000	0.000
78	B	234	VAL	0	-0.043	-0.034	25.865	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	235	LEU	0	-0.017	-0.007	24.389	0.005	0.005	0.000	0.000	0.000	0.000
80	B	236	GLY	0	0.011	0.011	24.350	0.013	0.013	0.000	0.000	0.000	0.000
81	B	237	GLU	-1	-0.850	-0.910	23.637	-0.017	-0.017	0.000	0.000	0.000	0.000
82	B	238	ARG	1	0.833	0.908	16.738	-0.137	-0.137	0.000	0.000	0.000	0.000
83	B	239	GLU	-1	-0.888	-0.932	18.836	0.044	0.044	0.000	0.000	0.000	0.000
84	B	240	HIS	0	0.025	0.004	14.243	-0.017	-0.017	0.000	0.000	0.000	0.000
85	B	241	VAL	0	-0.015	-0.009	13.171	0.030	0.030	0.000	0.000	0.000	0.000
86	B	242	ALA	0	0.000	-0.010	8.766	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	243	ILE	0	0.015	0.026	8.013	0.078	0.078	0.000	0.000	0.000	0.000
88	B	244	PHE	0	0.027	0.000	5.225	-0.176	-0.176	0.000	0.000	0.000	0.000
89	B	245	PRO	0	0.035	-0.004	2.465	-1.293	-0.369	0.863	-0.408	-1.379	-0.001
90	B	246	ALA	0	-0.007	0.010	5.193	0.325	0.372	-0.001	-0.003	-0.043	0.000
91	B	247	SER	0	-0.006	-0.001	6.928	0.171	0.171	0.000	0.000	0.000	0.000
92	B	248	HIS	0	0.017	0.001	6.311	0.045	0.045	0.000	0.000	0.000	0.000
93	B	249	PHE	0	-0.091	-0.038	6.966	0.096	0.096	0.000	0.000	0.000	0.000
94	B	250	VAL	0	0.019	0.019	2.258	-0.852	-0.776	2.081	-0.282	-1.875	0.002

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