FMO DATABASE

FMODB ID: GN321

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

Total energy (hartree)

FMO2-HF: Electronic energy	-539965.040075
FMO2-HF: Nuclear repulsion	507022.270156
FMO2-HF: Total energy	-32942.769919
FMO2-MP2: Total energy	-33034.824528

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.
-2.608	1.829	0.859	-1.768	-3.529	-0.005

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 : -0.009 / q_NPA : -0.016

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	0.864	0.928	3.291	-0.785	0.994	0.013	-0.647	-1.146	0.003
4	C	104	ILE	0	0.031	0.027	5.679	0.324	0.324	0.000	0.000	0.000	0.000
5	C	105	GLN	0	-0.003	-0.014	9.231	-0.086	-0.086	0.000	0.000	0.000	0.000
6	C	106	ILE	0	0.006	0.010	11.104	0.046	0.046	0.000	0.000	0.000	0.000
7	C	107	LYS	1	0.821	0.894	14.197	0.077	0.077	0.000	0.000	0.000	0.000
8	C	108	PHE	0	0.018	-0.003	14.289	0.013	0.013	0.000	0.000	0.000	0.000
9	C	109	GLN	0	-0.008	-0.013	19.421	-0.005	-0.005	0.000	0.000	0.000	0.000
10	C	110	PRO	0	0.003	0.009	23.069	0.005	0.005	0.000	0.000	0.000	0.000
11	C	111	ILE	0	-0.001	-0.001	25.837	0.002	0.002	0.000	0.000	0.000	0.000
12	C	112	GLY	0	0.036	0.031	28.714	0.001	0.001	0.000	0.000	0.000	0.000
13	C	120	SER	0	0.017	0.001	19.609	-0.009	-0.009	0.000	0.000	0.000	0.000
14	C	121	VAL	0	0.048	0.026	15.519	0.005	0.005	0.000	0.000	0.000	0.000
15	C	122	CYS	0	-0.097	-0.043	12.165	-0.010	-0.010	0.000	0.000	0.000	0.000
16	C	123	LYS	1	0.992	1.002	8.486	0.404	0.404	0.000	0.000	0.000	0.000
17	C	124	ILE	0	0.006	0.015	7.203	-0.065	-0.065	0.000	0.000	0.000	0.000
18	C	125	SER	0	0.022	-0.003	2.758	-2.301	-0.643	0.797	-0.833	-1.622	-0.007
19	C	126	MET	0	0.047	0.018	4.272	0.269	0.490	-0.001	-0.021	-0.199	0.000
20	C	127	SER	0	0.020	0.033	3.363	-0.637	0.089	0.051	-0.265	-0.513	-0.001
21	C	128	GLN	0	0.001	-0.001	5.162	-0.153	-0.100	-0.001	-0.002	-0.049	0.000
22	C	129	SER	0	0.090	0.030	7.807	0.037	0.037	0.000	0.000	0.000	0.000
23	C	130	PHE	0	0.056	0.016	11.606	-0.040	-0.040	0.000	0.000	0.000	0.000
24	C	131	ALA	0	0.033	0.012	14.800	-0.015	-0.015	0.000	0.000	0.000	0.000
25	C	132	MET	0	-0.042	-0.003	9.511	-0.033	-0.033	0.000	0.000	0.000	0.000
26	C	133	VAL	0	-0.004	0.005	12.026	-0.024	-0.024	0.000	0.000	0.000	0.000
27	C	134	ILE	0	0.050	0.023	14.209	-0.006	-0.006	0.000	0.000	0.000	0.000
28	C	135	LEU	0	-0.005	0.005	15.434	-0.004	-0.004	0.000	0.000	0.000	0.000
29	C	136	PHE	0	-0.030	-0.022	11.709	-0.010	-0.010	0.000	0.000	0.000	0.000
30	C	137	LEU	0	0.002	0.003	15.249	-0.003	-0.003	0.000	0.000	0.000	0.000
31	C	138	LYS	1	0.870	0.942	18.304	0.056	0.056	0.000	0.000	0.000	0.000
32	C	139	ARG	1	0.962	0.980	14.726	0.137	0.137	0.000	0.000	0.000	0.000
33	C	140	ARG	1	0.919	0.966	14.760	0.188	0.188	0.000	0.000	0.000	0.000
34	C	141	LEU	0	0.006	-0.006	19.565	0.002	0.002	0.000	0.000	0.000	0.000
35	C	142	LYS	1	0.813	0.915	21.246	0.114	0.114	0.000	0.000	0.000	0.000
36	C	143	MET	0	-0.010	0.010	23.903	0.007	0.007	0.000	0.000	0.000	0.000
37	C	144	ASP	-1	-0.808	-0.909	24.053	-0.058	-0.058	0.000	0.000	0.000	0.000
38	C	145	HIS	0	-0.028	0.005	25.907	0.005	0.005	0.000	0.000	0.000	0.000
39	C	146	VAL	0	-0.031	-0.027	23.319	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	147	TYR	0	-0.028	-0.005	24.468	-0.001	-0.001	0.000	0.000	0.000	0.000
41	C	148	CYS	0	-0.040	-0.030	20.327	-0.007	-0.007	0.000	0.000	0.000	0.000
42	C	149	TYR	0	-0.003	-0.019	22.449	0.005	0.005	0.000	0.000	0.000	0.000
43	C	150	ILE	0	0.000	-0.001	17.554	-0.009	-0.009	0.000	0.000	0.000	0.000
44	C	151	ASN	0	0.011	-0.011	21.138	-0.002	-0.002	0.000	0.000	0.000	0.000
45	C	152	ASN	0	-0.020	-0.012	23.561	0.000	0.000	0.000	0.000	0.000	0.000
46	C	153	SER	0	-0.004	0.004	25.346	0.003	0.003	0.000	0.000	0.000	0.000
47	C	154	PHE	0	0.008	0.002	20.667	0.003	0.003	0.000	0.000	0.000	0.000
48	C	155	ALA	0	0.034	0.020	22.917	-0.006	-0.006	0.000	0.000	0.000	0.000
49	C	156	PRO	0	-0.030	-0.009	18.632	0.006	0.006	0.000	0.000	0.000	0.000
50	C	157	SER	0	0.041	0.034	20.014	-0.011	-0.011	0.000	0.000	0.000	0.000
51	C	158	PRO	0	0.002	-0.018	17.899	0.004	0.004	0.000	0.000	0.000	0.000
52	C	159	GLN	0	0.022	0.009	15.755	-0.008	-0.008	0.000	0.000	0.000	0.000
53	C	160	GLN	0	0.021	0.023	14.641	0.006	0.006	0.000	0.000	0.000	0.000
54	C	161	ASN	0	0.024	0.003	8.092	-0.011	-0.011	0.000	0.000	0.000	0.000
55	C	162	ILE	0	-0.014	-0.016	8.774	-0.005	-0.005	0.000	0.000	0.000	0.000
56	C	163	GLY	0	0.032	0.006	8.804	-0.038	-0.038	0.000	0.000	0.000	0.000
57	C	164	GLU	-1	-0.905	-0.955	9.586	0.232	0.232	0.000	0.000	0.000	0.000
58	C	165	LEU	0	-0.025	-0.014	12.929	-0.019	-0.019	0.000	0.000	0.000	0.000
59	C	166	TRP	0	-0.033	-0.045	11.656	-0.004	-0.004	0.000	0.000	0.000	0.000
60	C	167	MET	0	-0.041	-0.032	10.930	0.025	0.025	0.000	0.000	0.000	0.000
61	C	168	GLN	0	-0.042	0.004	14.310	-0.007	-0.007	0.000	0.000	0.000	0.000
62	C	169	PHE	0	0.009	-0.004	17.053	-0.008	-0.008	0.000	0.000	0.000	0.000
63	C	170	LYS	1	0.788	0.903	14.826	-0.084	-0.084	0.000	0.000	0.000	0.000
64	C	171	THR	0	0.036	0.019	17.672	0.017	0.017	0.000	0.000	0.000	0.000
65	C	172	ASN	0	-0.019	-0.023	19.933	-0.007	-0.007	0.000	0.000	0.000	0.000
66	C	173	ASP	-1	-0.797	-0.890	15.263	0.009	0.009	0.000	0.000	0.000	0.000
67	C	174	GLU	-1	-0.820	-0.873	14.865	-0.146	-0.146	0.000	0.000	0.000	0.000
68	C	175	LEU	0	0.008	0.005	14.080	0.022	0.022	0.000	0.000	0.000	0.000
69	C	176	ILE	0	-0.003	-0.001	16.343	-0.024	-0.024	0.000	0.000	0.000	0.000
70	C	177	VAL	0	-0.030	-0.006	16.335	0.013	0.013	0.000	0.000	0.000	0.000
71	C	178	SER	0	0.048	0.023	19.522	-0.008	-0.008	0.000	0.000	0.000	0.000
72	C	179	TYR	0	-0.038	-0.021	21.942	0.002	0.002	0.000	0.000	0.000	0.000
73	C	180	CYS	0	-0.009	-0.002	24.296	0.001	0.001	0.000	0.000	0.000	0.000
74	C	181	ALA	0	0.053	0.013	27.093	-0.002	-0.002	0.000	0.000	0.000	0.000
75	C	182	SER	0	0.008	0.008	29.703	0.002	0.002	0.000	0.000	0.000	0.000
76	C	183	VAL	0	0.028	-0.008	31.500	-0.001	-0.001	0.000	0.000	0.000	0.000
77	C	184	ALA	0	-0.040	-0.004	29.755	0.002	0.002	0.000	0.000	0.000	0.000
78	C	185	PHE	0	0.054	0.031	30.872	0.001	0.001	0.000	0.000	0.000	0.000
79	C	186	GLY	0	0.012	0.022	31.153	0.000	0.000	0.000	0.000	0.000	0.000

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