FMO DATABASE

FMODB ID: R8LZ8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-730186.967513
FMO2-HF: Nuclear repulsion	692012.985175
FMO2-HF: Total energy	-38173.982339
FMO2-MP2: Total energy	-38286.705886

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.
-4.962	-1.044	2.673	-1.602	-4.988	-0.007

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 : 0.023 / q_NPA : -0.005

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

Sort

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	0.008	0.005	3.875	-1.945	-0.804	-0.009	-0.511	-0.622	0.001
4	B	160	SER	0	-0.022	-0.014	6.588	0.386	0.386	0.000	0.000	0.000	0.000
5	B	161	LEU	0	-0.024	-0.013	8.884	-0.170	-0.170	0.000	0.000	0.000	0.000
6	B	162	ARG	1	0.845	0.892	12.431	0.040	0.040	0.000	0.000	0.000	0.000
7	B	163	VAL	0	0.032	0.022	15.733	-0.036	-0.036	0.000	0.000	0.000	0.000
8	B	164	GLY	0	0.009	0.008	19.055	0.015	0.015	0.000	0.000	0.000	0.000
9	B	165	MET	0	-0.138	-0.051	11.559	-0.025	-0.025	0.000	0.000	0.000	0.000
10	B	166	GLU	-1	-0.891	-0.938	16.907	-0.147	-0.147	0.000	0.000	0.000	0.000
11	B	167	ILE	0	-0.053	-0.043	11.182	-0.052	-0.052	0.000	0.000	0.000	0.000
12	B	168	GLU	-1	-0.760	-0.847	15.566	-0.316	-0.316	0.000	0.000	0.000	0.000
13	B	169	ARG	1	0.880	0.936	15.093	0.166	0.166	0.000	0.000	0.000	0.000
14	B	170	ASN	0	-0.002	-0.022	15.637	-0.026	-0.026	0.000	0.000	0.000	0.000
15	B	171	ALA	0	-0.008	0.005	11.995	-0.044	-0.044	0.000	0.000	0.000	0.000
16	B	172	LEU	0	0.014	0.015	10.708	-0.136	-0.136	0.000	0.000	0.000	0.000
17	B	173	LEU	0	-0.026	-0.020	10.942	-0.084	-0.084	0.000	0.000	0.000	0.000
18	B	174	ARG	1	0.786	0.873	10.504	0.413	0.413	0.000	0.000	0.000	0.000
19	B	175	ARG	1	0.968	0.980	3.816	1.885	2.093	0.000	-0.049	-0.158	0.000
20	B	176	LEU	0	-0.010	-0.002	6.409	-0.350	-0.350	0.000	0.000	0.000	0.000
21	B	177	VAL	0	0.001	0.010	8.091	-0.018	-0.018	0.000	0.000	0.000	0.000
22	B	178	ASP	-1	-0.917	-0.960	4.710	-1.298	-1.233	-0.001	-0.004	-0.060	0.000
23	B	179	ILE	0	-0.100	-0.027	2.389	-1.890	-1.023	1.412	-0.573	-1.706	-0.008
24	B	180	GLN	0	-0.036	-0.045	4.768	0.260	0.421	-0.001	-0.010	-0.150	0.000
25	B	181	TYR	0	-0.022	-0.010	7.485	0.208	0.208	0.000	0.000	0.000	0.000
26	B	182	ASP	-1	-0.817	-0.895	10.680	-0.332	-0.332	0.000	0.000	0.000	0.000
27	B	183	ARG	1	0.841	0.898	14.130	0.248	0.248	0.000	0.000	0.000	0.000
28	B	184	ASN	0	-0.058	-0.053	16.327	0.018	0.018	0.000	0.000	0.000	0.000
29	B	185	ASP	-1	-0.765	-0.880	19.384	-0.171	-0.171	0.000	0.000	0.000	0.000
30	B	186	ILE	0	-0.052	-0.007	22.074	0.014	0.014	0.000	0.000	0.000	0.000
31	B	187	ASP	-1	-0.757	-0.865	20.900	-0.090	-0.090	0.000	0.000	0.000	0.000
32	B	188	PHE	0	-0.025	-0.037	21.366	-0.003	-0.003	0.000	0.000	0.000	0.000
33	B	189	ARG	1	0.778	0.896	16.042	0.186	0.186	0.000	0.000	0.000	0.000
34	B	190	ARG	1	0.871	0.937	15.946	-0.010	-0.010	0.000	0.000	0.000	0.000
35	B	191	GLY	0	0.033	0.024	12.281	-0.008	-0.008	0.000	0.000	0.000	0.000
36	B	192	THR	0	-0.082	-0.032	13.092	-0.055	-0.055	0.000	0.000	0.000	0.000
37	B	193	PHE	0	0.035	0.007	12.233	0.029	0.029	0.000	0.000	0.000	0.000
38	B	194	ARG	1	0.847	0.945	15.811	0.090	0.090	0.000	0.000	0.000	0.000
39	B	195	VAL	0	-0.020	-0.023	17.801	-0.008	-0.008	0.000	0.000	0.000	0.000
40	B	196	ARG	1	0.805	0.873	20.423	0.098	0.098	0.000	0.000	0.000	0.000
41	B	197	GLY	0	0.045	0.031	23.955	0.007	0.007	0.000	0.000	0.000	0.000
42	B	198	ASP	-1	-0.870	-0.927	22.511	-0.126	-0.126	0.000	0.000	0.000	0.000
43	B	199	VAL	0	0.020	0.008	21.467	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	200	VAL	0	-0.037	-0.021	15.244	-0.016	-0.016	0.000	0.000	0.000	0.000
45	B	201	GLU	-1	-0.759	-0.838	18.375	-0.049	-0.049	0.000	0.000	0.000	0.000
46	B	202	ILE	0	0.042	0.016	11.966	-0.027	-0.027	0.000	0.000	0.000	0.000
47	B	203	PHE	0	-0.007	-0.006	14.826	0.051	0.051	0.000	0.000	0.000	0.000
48	B	204	PRO	0	0.069	0.034	12.299	-0.043	-0.043	0.000	0.000	0.000	0.000
49	B	205	ALA	0	0.031	0.003	11.276	-0.016	-0.016	0.000	0.000	0.000	0.000
50	B	206	SER	0	-0.087	-0.048	13.091	0.015	0.015	0.000	0.000	0.000	0.000
51	B	207	ARG	1	0.806	0.869	14.930	-0.168	-0.168	0.000	0.000	0.000	0.000
52	B	208	ASP	-1	-0.830	-0.907	18.184	0.145	0.145	0.000	0.000	0.000	0.000
53	B	209	GLU	-1	-0.860	-0.891	13.814	0.248	0.248	0.000	0.000	0.000	0.000
54	B	210	HIS	0	-0.052	-0.044	18.354	-0.031	-0.031	0.000	0.000	0.000	0.000
55	B	211	CYS	0	-0.104	-0.036	18.010	-0.005	-0.005	0.000	0.000	0.000	0.000
56	B	212	ILE	0	0.042	0.021	13.889	0.013	0.013	0.000	0.000	0.000	0.000
57	B	213	ARG	1	0.810	0.904	16.946	0.003	0.003	0.000	0.000	0.000	0.000
58	B	214	VAL	0	-0.010	-0.007	15.178	0.017	0.017	0.000	0.000	0.000	0.000
59	B	215	GLU	-1	-0.804	-0.897	18.689	-0.058	-0.058	0.000	0.000	0.000	0.000
60	B	216	PHE	0	0.001	-0.010	15.551	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	217	PHE	0	-0.003	0.009	21.718	0.009	0.009	0.000	0.000	0.000	0.000
62	B	218	GLY	0	-0.006	-0.005	23.660	0.001	0.001	0.000	0.000	0.000	0.000
63	B	219	ASP	-1	-0.977	-0.991	19.430	-0.162	-0.162	0.000	0.000	0.000	0.000
64	B	220	GLU	-1	-0.851	-0.917	19.206	-0.070	-0.070	0.000	0.000	0.000	0.000
65	B	221	ILE	0	-0.055	-0.025	14.889	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	222	GLU	-1	-0.772	-0.869	19.428	-0.030	-0.030	0.000	0.000	0.000	0.000
67	B	223	ARG	1	0.749	0.841	21.612	0.049	0.049	0.000	0.000	0.000	0.000
68	B	224	ILE	0	-0.015	0.000	15.689	-0.021	-0.021	0.000	0.000	0.000	0.000
69	B	225	ARG	1	0.772	0.854	19.781	0.031	0.031	0.000	0.000	0.000	0.000
70	B	226	GLU	-1	-0.838	-0.880	19.208	0.115	0.115	0.000	0.000	0.000	0.000
71	B	227	VAL	0	-0.034	-0.031	21.295	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	228	ASP	-1	-0.773	-0.883	22.666	0.001	0.001	0.000	0.000	0.000	0.000
73	B	229	ALA	0	-0.041	-0.030	22.050	-0.009	-0.009	0.000	0.000	0.000	0.000
74	B	230	LEU	0	-0.070	-0.040	23.993	-0.011	-0.011	0.000	0.000	0.000	0.000
75	B	231	THR	0	-0.033	-0.053	27.481	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	232	GLY	0	-0.014	0.001	26.614	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	233	GLU	-1	-0.880	-0.909	27.449	0.005	0.005	0.000	0.000	0.000	0.000
78	B	234	VAL	0	-0.031	-0.025	25.545	0.000	0.000	0.000	0.000	0.000	0.000
79	B	235	LEU	0	-0.011	-0.001	24.289	0.003	0.003	0.000	0.000	0.000	0.000
80	B	236	GLY	0	0.004	0.001	24.561	0.011	0.011	0.000	0.000	0.000	0.000
81	B	237	GLU	-1	-0.801	-0.880	23.636	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	238	ARG	1	0.775	0.858	16.420	-0.159	-0.159	0.000	0.000	0.000	0.000
83	B	239	GLU	-1	-0.775	-0.858	19.006	0.054	0.054	0.000	0.000	0.000	0.000
84	B	240	HIS	0	0.031	0.003	13.685	-0.012	-0.012	0.000	0.000	0.000	0.000
85	B	241	VAL	0	-0.016	-0.002	12.944	0.023	0.023	0.000	0.000	0.000	0.000
86	B	242	ALA	0	0.008	-0.008	8.838	-0.007	-0.007	0.000	0.000	0.000	0.000
87	B	243	ILE	0	0.014	0.030	8.110	0.113	0.113	0.000	0.000	0.000	0.000
88	B	244	PHE	0	0.043	0.010	5.381	-0.031	-0.031	0.000	0.000	0.000	0.000
89	B	245	PRO	0	0.016	-0.004	2.810	-1.244	-0.306	0.422	-0.254	-1.106	0.000
90	B	246	ALA	0	-0.003	0.015	5.564	0.217	0.217	0.000	0.000	0.000	0.000
91	B	247	SER	0	-0.027	-0.020	7.048	0.089	0.089	0.000	0.000	0.000	0.000
92	B	248	HIS	0	0.007	-0.001	6.366	0.112	0.112	0.000	0.000	0.000	0.000
93	B	249	PHE	0	-0.070	-0.023	7.417	0.063	0.063	0.000	0.000	0.000	0.000
94	B	250	VAL	0	0.043	0.033	2.532	-0.885	-0.347	0.850	-0.201	-1.186	0.000

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