FMO DATABASE

FMODB ID: 141LZ

Calculation Name: 3W1S-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3W1S

Chain ID: C

ChEMBL ID:

UniProt ID: P38316

Base Structure: X-ray

Registration Date: 2023-06-20

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	79
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-540070.079703
FMO2-HF: Nuclear repulsion	507127.559572
FMO2-HF: Total energy	-32942.520131
FMO2-MP2: Total energy	-33034.616363

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(C:101:ILE)

Summations of interaction energy for fragment #1(C:101:ILE)

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.
-3.86	0.849	1.487	-1.832	-4.362	-0.002

Interaction energy analysis for fragmet #1(C:101:ILE)

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 : -0.022

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	C	103	LYS	1	0.916	0.944	2.638	-1.961	0.239	0.563	-0.818	-1.945	0.007
4	C	104	ILE	0	0.039	0.025	5.334	0.100	0.179	-0.001	-0.005	-0.072	0.000
5	C	105	GLN	0	-0.013	-0.018	8.910	-0.005	-0.005	0.000	0.000	0.000	0.000
6	C	106	ILE	0	0.031	0.030	10.913	0.035	0.035	0.000	0.000	0.000	0.000
7	C	107	LYS	1	0.830	0.896	13.947	0.051	0.051	0.000	0.000	0.000	0.000
8	C	108	PHE	0	-0.006	-0.020	14.175	0.010	0.010	0.000	0.000	0.000	0.000
9	C	109	GLN	0	-0.034	-0.026	19.293	-0.005	-0.005	0.000	0.000	0.000	0.000
10	C	110	PRO	0	0.021	0.015	22.967	0.004	0.004	0.000	0.000	0.000	0.000
11	C	111	ILE	0	0.009	0.001	25.376	0.001	0.001	0.000	0.000	0.000	0.000
12	C	112	GLY	0	0.027	0.028	28.512	0.000	0.000	0.000	0.000	0.000	0.000
13	C	120	SER	0	0.013	0.002	18.922	-0.006	-0.006	0.000	0.000	0.000	0.000
14	C	121	VAL	0	0.068	0.039	15.186	0.006	0.006	0.000	0.000	0.000	0.000
15	C	122	CYS	0	-0.097	-0.042	11.860	-0.005	-0.005	0.000	0.000	0.000	0.000
16	C	123	LYS	1	0.989	1.000	8.004	0.364	0.364	0.000	0.000	0.000	0.000
17	C	124	ILE	0	-0.021	-0.003	7.027	0.056	0.056	0.000	0.000	0.000	0.000
18	C	125	SER	0	-0.012	-0.016	2.691	-2.139	-0.589	0.889	-0.788	-1.651	-0.008
19	C	126	MET	0	0.054	0.026	4.281	0.081	0.310	-0.001	-0.018	-0.210	0.000
20	C	127	SER	0	0.026	0.029	3.336	-0.513	0.095	0.038	-0.201	-0.444	-0.001
21	C	128	GLN	0	-0.015	-0.013	5.249	-0.024	0.019	-0.001	-0.002	-0.040	0.000
22	C	129	SER	0	0.104	0.040	7.969	0.003	0.003	0.000	0.000	0.000	0.000
23	C	130	PHE	0	0.075	0.023	11.646	-0.021	-0.021	0.000	0.000	0.000	0.000
24	C	131	ALA	0	0.028	0.009	14.526	-0.012	-0.012	0.000	0.000	0.000	0.000
25	C	132	MET	0	-0.057	-0.014	9.828	-0.011	-0.011	0.000	0.000	0.000	0.000
26	C	133	VAL	0	0.017	0.011	11.690	-0.012	-0.012	0.000	0.000	0.000	0.000
27	C	134	ILE	0	0.028	0.019	13.868	-0.007	-0.007	0.000	0.000	0.000	0.000
28	C	135	LEU	0	-0.005	0.002	15.449	-0.006	-0.006	0.000	0.000	0.000	0.000
29	C	136	PHE	0	-0.041	-0.022	11.386	-0.008	-0.008	0.000	0.000	0.000	0.000
30	C	137	LEU	0	0.028	0.010	14.788	-0.006	-0.006	0.000	0.000	0.000	0.000
31	C	138	LYS	1	0.869	0.937	17.798	0.012	0.012	0.000	0.000	0.000	0.000
32	C	139	ARG	1	0.963	0.988	14.679	0.043	0.043	0.000	0.000	0.000	0.000
33	C	140	ARG	1	0.928	0.972	14.324	0.085	0.085	0.000	0.000	0.000	0.000
34	C	141	LEU	0	0.007	-0.003	19.623	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	142	LYS	1	0.809	0.905	20.892	0.054	0.054	0.000	0.000	0.000	0.000
36	C	143	MET	0	-0.014	0.000	23.677	0.003	0.003	0.000	0.000	0.000	0.000
37	C	144	ASP	-1	-0.801	-0.900	24.234	-0.017	-0.017	0.000	0.000	0.000	0.000
38	C	145	HIS	0	-0.065	-0.016	25.750	0.003	0.003	0.000	0.000	0.000	0.000
39	C	146	VAL	0	-0.025	-0.038	22.488	-0.002	-0.002	0.000	0.000	0.000	0.000
40	C	147	TYR	0	-0.033	0.008	24.207	0.002	0.002	0.000	0.000	0.000	0.000
41	C	148	CYS	0	-0.040	-0.024	20.025	-0.004	-0.004	0.000	0.000	0.000	0.000
42	C	149	TYR	0	0.007	-0.006	22.127	0.005	0.005	0.000	0.000	0.000	0.000
43	C	150	ILE	0	0.014	0.013	17.475	-0.007	-0.007	0.000	0.000	0.000	0.000
44	C	151	ASN	0	0.012	-0.002	21.193	-0.003	-0.003	0.000	0.000	0.000	0.000
45	C	152	ASN	0	-0.014	-0.003	23.479	0.000	0.000	0.000	0.000	0.000	0.000
46	C	153	SER	0	-0.035	-0.018	25.134	0.002	0.002	0.000	0.000	0.000	0.000
47	C	154	PHE	0	0.018	0.007	21.033	0.002	0.002	0.000	0.000	0.000	0.000
48	C	155	ALA	0	0.026	0.026	22.831	-0.003	-0.003	0.000	0.000	0.000	0.000
49	C	156	PRO	0	-0.030	-0.007	18.518	0.004	0.004	0.000	0.000	0.000	0.000
50	C	157	SER	0	0.037	0.025	19.954	-0.006	-0.006	0.000	0.000	0.000	0.000
51	C	158	PRO	0	0.007	-0.016	17.951	0.004	0.004	0.000	0.000	0.000	0.000
52	C	159	GLN	0	0.022	0.000	15.896	0.002	0.002	0.000	0.000	0.000	0.000
53	C	160	GLN	0	0.030	0.032	14.738	0.006	0.006	0.000	0.000	0.000	0.000
54	C	161	ASN	0	0.020	0.005	8.086	-0.004	-0.004	0.000	0.000	0.000	0.000
55	C	162	ILE	0	0.013	0.009	8.872	-0.004	-0.004	0.000	0.000	0.000	0.000
56	C	163	GLY	0	0.043	0.009	8.735	-0.029	-0.029	0.000	0.000	0.000	0.000
57	C	164	GLU	-1	-0.905	-0.959	9.552	0.216	0.216	0.000	0.000	0.000	0.000
58	C	165	LEU	0	-0.026	-0.018	12.697	-0.016	-0.016	0.000	0.000	0.000	0.000
59	C	166	TRP	0	-0.072	-0.063	11.253	-0.010	-0.010	0.000	0.000	0.000	0.000
60	C	167	MET	0	-0.038	-0.034	11.028	0.010	0.010	0.000	0.000	0.000	0.000
61	C	168	GLN	0	-0.056	-0.002	14.378	-0.008	-0.008	0.000	0.000	0.000	0.000
62	C	169	PHE	0	0.018	-0.004	17.288	-0.005	-0.005	0.000	0.000	0.000	0.000
63	C	170	LYS	1	0.826	0.924	14.468	-0.048	-0.048	0.000	0.000	0.000	0.000
64	C	171	THR	0	0.024	0.009	17.609	0.010	0.010	0.000	0.000	0.000	0.000
65	C	172	ASN	0	-0.008	-0.018	19.511	-0.005	-0.005	0.000	0.000	0.000	0.000
66	C	173	ASP	-1	-0.833	-0.911	14.827	-0.032	-0.032	0.000	0.000	0.000	0.000
67	C	174	GLU	-1	-0.832	-0.872	14.326	-0.102	-0.102	0.000	0.000	0.000	0.000
68	C	175	LEU	0	-0.010	-0.003	13.811	0.017	0.017	0.000	0.000	0.000	0.000
69	C	176	ILE	0	0.003	0.000	16.067	-0.013	-0.013	0.000	0.000	0.000	0.000
70	C	177	VAL	0	-0.027	-0.008	16.167	0.010	0.010	0.000	0.000	0.000	0.000
71	C	178	SER	0	0.032	0.012	19.364	-0.005	-0.005	0.000	0.000	0.000	0.000
72	C	179	TYR	0	-0.003	-0.020	21.735	0.002	0.002	0.000	0.000	0.000	0.000
73	C	180	CYS	0	-0.018	-0.004	24.211	-0.001	-0.001	0.000	0.000	0.000	0.000
74	C	181	ALA	0	0.088	0.045	26.859	0.000	0.000	0.000	0.000	0.000	0.000
75	C	182	SER	0	-0.016	-0.016	29.388	0.001	0.001	0.000	0.000	0.000	0.000
76	C	183	VAL	0	0.031	-0.005	31.427	0.000	0.000	0.000	0.000	0.000	0.000
77	C	184	ALA	0	-0.041	-0.003	29.974	0.002	0.002	0.000	0.000	0.000	0.000
78	C	185	PHE	0	0.040	0.015	31.075	0.001	0.001	0.000	0.000	0.000	0.000
79	C	186	GLY	0	0.018	0.029	30.984	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:101:ILE)