FMO DATABASE

FMODB ID: 94V12

Calculation Name: 3L7P-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L7P

Chain ID: E

ChEMBL ID:

UniProt ID: Q8DSV2

Base Structure: X-ray

Registration Date: 2023-09-19

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	90
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-557909.299284
FMO2-HF: Nuclear repulsion	524120.522031
FMO2-HF: Total energy	-33788.777254
FMO2-MP2: Total energy	-33887.110243

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(E:0:SER)

Summations of interaction energy for fragment #1(E:0:SER)

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.
-10.182	-4.222	1.556	-3.118	-4.396	0.017

Interaction energy analysis for fragmet #1(E:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.026

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	E	2	LYS	1	0.906	0.940	2.517	-13.200	-9.928	1.202	-2.094	-2.380	0.014
4	E	3	LYS	1	0.817	0.907	6.439	-0.684	-0.684	0.000	0.000	0.000	0.000
5	E	4	ILE	0	0.015	0.002	10.054	0.158	0.158	0.000	0.000	0.000	0.000
6	E	5	GLU	-1	-0.817	-0.912	12.511	0.043	0.043	0.000	0.000	0.000	0.000
7	E	6	ALA	0	0.019	0.015	16.050	0.029	0.029	0.000	0.000	0.000	0.000
8	E	7	ILE	0	-0.047	-0.008	19.087	-0.014	-0.014	0.000	0.000	0.000	0.000
9	E	8	ILE	0	0.032	-0.001	22.436	0.008	0.008	0.000	0.000	0.000	0.000
10	E	9	ARG	1	0.804	0.863	25.015	0.018	0.018	0.000	0.000	0.000	0.000
11	E	10	SER	0	0.028	-0.024	28.411	-0.008	-0.008	0.000	0.000	0.000	0.000
12	E	11	ASP	-1	-0.860	-0.885	30.208	-0.033	-0.033	0.000	0.000	0.000	0.000
13	E	12	LYS	1	0.836	0.918	27.269	0.049	0.049	0.000	0.000	0.000	0.000
14	E	13	LEU	0	-0.012	0.009	26.248	-0.010	-0.010	0.000	0.000	0.000	0.000
15	E	14	GLU	-1	-0.785	-0.873	27.064	-0.109	-0.109	0.000	0.000	0.000	0.000
16	E	15	ASP	-1	-0.820	-0.907	27.901	-0.079	-0.079	0.000	0.000	0.000	0.000
17	E	16	LEU	0	0.011	0.006	20.667	-0.012	-0.012	0.000	0.000	0.000	0.000
18	E	17	LYS	1	0.798	0.877	23.267	0.086	0.086	0.000	0.000	0.000	0.000
19	E	18	ALA	0	0.002	-0.002	24.446	-0.019	-0.019	0.000	0.000	0.000	0.000
20	E	19	ALA	0	0.005	0.002	22.773	-0.013	-0.013	0.000	0.000	0.000	0.000
21	E	20	LEU	0	0.021	-0.005	17.820	-0.023	-0.023	0.000	0.000	0.000	0.000
22	E	21	VAL	0	-0.050	-0.029	20.609	-0.031	-0.031	0.000	0.000	0.000	0.000
23	E	22	GLN	0	-0.033	0.000	22.488	-0.016	-0.016	0.000	0.000	0.000	0.000
24	E	23	SER	0	-0.004	-0.008	18.281	-0.009	-0.009	0.000	0.000	0.000	0.000
25	E	24	GLY	0	0.001	0.008	18.346	-0.041	-0.041	0.000	0.000	0.000	0.000
26	E	25	PHE	0	-0.027	-0.026	12.231	-0.066	-0.066	0.000	0.000	0.000	0.000
27	E	26	ILE	0	-0.008	0.006	17.222	0.002	0.002	0.000	0.000	0.000	0.000
28	E	27	LYS	1	0.959	0.970	18.095	0.308	0.308	0.000	0.000	0.000	0.000
29	E	28	GLY	0	-0.029	-0.006	15.155	-0.004	-0.004	0.000	0.000	0.000	0.000
30	E	29	MET	0	-0.028	0.000	15.694	0.014	0.014	0.000	0.000	0.000	0.000
31	E	30	THR	0	0.006	0.015	18.210	0.015	0.015	0.000	0.000	0.000	0.000
32	E	31	ILE	0	-0.032	-0.026	20.081	0.014	0.014	0.000	0.000	0.000	0.000
33	E	32	SER	0	0.006	0.005	22.951	0.007	0.007	0.000	0.000	0.000	0.000
34	E	33	GLN	0	-0.006	0.001	25.126	0.006	0.006	0.000	0.000	0.000	0.000
35	E	34	VAL	0	0.001	-0.001	24.782	0.004	0.004	0.000	0.000	0.000	0.000
36	E	35	LEU	0	-0.002	0.000	28.045	-0.003	-0.003	0.000	0.000	0.000	0.000
37	E	36	GLY	0	0.002	0.005	29.333	0.007	0.007	0.000	0.000	0.000	0.000
38	E	37	PHE	0	-0.014	-0.022	30.094	-0.005	-0.005	0.000	0.000	0.000	0.000
39	E	38	GLY	0	0.014	0.012	31.542	0.003	0.003	0.000	0.000	0.000	0.000
40	E	39	ASN	0	0.000	0.005	34.079	0.002	0.002	0.000	0.000	0.000	0.000
41	E	54	PRO	0	-0.006	-0.002	36.808	0.000	0.000	0.000	0.000	0.000	0.000
42	E	55	THR	0	-0.018	-0.013	36.529	-0.004	-0.004	0.000	0.000	0.000	0.000
43	E	56	LEU	0	0.026	0.010	35.480	0.004	0.004	0.000	0.000	0.000	0.000
44	E	57	LEU	0	-0.007	-0.007	31.476	-0.004	-0.004	0.000	0.000	0.000	0.000
45	E	58	ALA	0	0.045	0.044	32.065	0.003	0.003	0.000	0.000	0.000	0.000
46	E	59	LYS	1	0.828	0.921	26.872	-0.013	-0.013	0.000	0.000	0.000	0.000
47	E	60	VAL	0	0.061	0.031	24.523	-0.004	-0.004	0.000	0.000	0.000	0.000
48	E	61	LYS	1	0.770	0.879	18.459	-0.021	-0.021	0.000	0.000	0.000	0.000
49	E	62	VAL	0	0.016	0.006	18.221	-0.015	-0.015	0.000	0.000	0.000	0.000
50	E	63	GLU	-1	-0.814	-0.894	16.155	0.014	0.014	0.000	0.000	0.000	0.000
51	E	64	ILE	0	0.024	0.004	12.904	-0.039	-0.039	0.000	0.000	0.000	0.000
52	E	65	VAL	0	0.001	0.016	8.554	0.067	0.067	0.000	0.000	0.000	0.000
53	E	66	ALA	0	-0.015	-0.006	8.863	-0.129	-0.129	0.000	0.000	0.000	0.000
54	E	67	HIS	0	0.042	0.002	4.221	0.729	0.794	-0.001	-0.022	-0.041	0.000
55	E	68	ASP	-1	-0.829	-0.895	2.768	0.811	3.055	0.357	-0.958	-1.643	0.003
56	E	69	ALA	0	0.028	-0.003	4.686	0.581	0.786	-0.001	-0.019	-0.185	0.000
57	E	70	ALA	0	-0.026	-0.007	6.853	0.348	0.348	0.000	0.000	0.000	0.000
58	E	71	VAL	0	-0.018	-0.004	7.091	0.235	0.235	0.000	0.000	0.000	0.000
59	E	72	GLU	-1	-0.882	-0.945	10.002	0.062	0.062	0.000	0.000	0.000	0.000
60	E	73	GLU	-1	-0.881	-0.944	12.540	-0.244	-0.244	0.000	0.000	0.000	0.000
61	E	74	MET	0	-0.017	0.000	12.877	0.073	0.073	0.000	0.000	0.000	0.000
62	E	75	ILE	0	0.023	0.017	12.289	0.048	0.048	0.000	0.000	0.000	0.000
63	E	76	THR	0	0.006	0.018	15.908	0.039	0.039	0.000	0.000	0.000	0.000
64	E	77	THR	0	-0.032	-0.016	17.791	0.020	0.020	0.000	0.000	0.000	0.000
65	E	78	ILE	0	-0.024	-0.031	16.287	0.018	0.018	0.000	0.000	0.000	0.000
66	E	79	SER	0	-0.032	-0.037	19.331	0.025	0.025	0.000	0.000	0.000	0.000
67	E	80	GLN	0	-0.032	-0.026	21.694	0.026	0.026	0.000	0.000	0.000	0.000
68	E	81	ALA	0	0.008	0.012	23.394	0.007	0.007	0.000	0.000	0.000	0.000
69	E	82	VAL	0	0.020	-0.001	23.281	0.007	0.007	0.000	0.000	0.000	0.000
70	E	83	LYS	1	0.884	0.977	25.661	0.053	0.053	0.000	0.000	0.000	0.000
71	E	84	THR	0	-0.068	-0.062	27.128	-0.005	-0.005	0.000	0.000	0.000	0.000
72	E	85	GLY	0	-0.004	0.009	30.456	0.005	0.005	0.000	0.000	0.000	0.000
73	E	86	GLU	-1	-0.794	-0.882	33.014	-0.005	-0.005	0.000	0.000	0.000	0.000
74	E	87	VAL	0	-0.010	-0.020	29.373	0.004	0.004	0.000	0.000	0.000	0.000
75	E	88	GLY	0	0.000	0.000	29.656	0.005	0.005	0.000	0.000	0.000	0.000
76	E	89	ASP	-1	-0.821	-0.902	27.334	0.027	0.027	0.000	0.000	0.000	0.000
77	E	90	GLY	0	0.005	0.001	24.342	-0.012	-0.012	0.000	0.000	0.000	0.000
78	E	91	LYS	1	0.822	0.913	20.490	-0.047	-0.047	0.000	0.000	0.000	0.000
79	E	92	ILE	0	0.050	0.020	15.123	-0.017	-0.017	0.000	0.000	0.000	0.000
80	E	93	PHE	0	-0.037	-0.015	14.962	0.019	0.019	0.000	0.000	0.000	0.000
81	E	94	VAL	0	0.029	0.013	8.542	-0.031	-0.031	0.000	0.000	0.000	0.000
82	E	95	SER	0	-0.008	0.000	10.059	0.049	0.049	0.000	0.000	0.000	0.000
83	E	96	PRO	0	-0.007	-0.010	6.130	0.139	0.139	0.000	0.000	0.000	0.000
84	E	97	VAL	0	-0.014	-0.013	4.926	-0.448	-0.448	0.000	0.000	0.000	0.000
85	E	98	ASP	-1	-0.917	-0.941	4.254	0.200	0.374	-0.001	-0.025	-0.147	0.000
86	E	99	GLU	-1	-0.971	-0.995	5.786	-0.339	-0.339	0.000	0.000	0.000	0.000
87	E	100	ILE	0	-0.056	-0.029	6.672	0.034	0.034	0.000	0.000	0.000	0.000
88	E	101	VAL	0	0.057	0.032	8.833	-0.023	-0.023	0.000	0.000	0.000	0.000
89	E	102	ARG	1	0.864	0.933	8.690	1.150	1.150	0.000	0.000	0.000	0.000
90	E	103	ILE	0	0.037	0.027	13.826	0.022	0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:0:SER)