FMO DATABASE

FMODB ID: K9K33

Calculation Name: 5AN3-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AN3

Chain ID: D

ChEMBL ID:

UniProt ID: Q08446

Base Structure: X-ray

Registration Date: 2023-06-22

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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-794198.054327
FMO2-HF: Nuclear repulsion	753004.909276
FMO2-HF: Total energy	-41193.145051
FMO2-MP2: Total energy	-41312.88587

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(D:4:SER)

Summations of interaction energy for fragment #1(D:4: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.
-3.56	1.24	0.277	-2.356	-2.722	0.007

Interaction energy analysis for fragmet #1(D:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / 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	D	6	VAL	0	-0.001	0.004	3.897	-0.539	1.791	-0.015	-1.259	-1.056	0.006
4	D	7	VAL	0	-0.018	-0.007	6.875	0.011	0.011	0.000	0.000	0.000	0.000
5	D	8	LEU	0	-0.004	0.005	10.669	0.193	0.193	0.000	0.000	0.000	0.000
6	D	9	VAL	0	-0.025	-0.027	13.287	0.007	0.007	0.000	0.000	0.000	0.000
7	D	10	SER	0	0.022	0.013	16.860	0.054	0.054	0.000	0.000	0.000	0.000
8	D	11	GLY	0	0.059	0.024	19.682	0.023	0.023	0.000	0.000	0.000	0.000
9	D	12	GLU	-1	-0.897	-0.943	23.144	-0.342	-0.342	0.000	0.000	0.000	0.000
10	D	13	GLY	0	-0.007	0.008	21.778	0.024	0.024	0.000	0.000	0.000	0.000
11	D	14	GLU	-1	-0.958	-0.969	19.016	-0.535	-0.535	0.000	0.000	0.000	0.000
12	D	15	ARG	1	0.923	0.953	13.323	0.643	0.643	0.000	0.000	0.000	0.000
13	D	16	PHE	0	0.054	0.029	14.004	0.007	0.007	0.000	0.000	0.000	0.000
14	D	17	THR	0	-0.022	-0.013	7.983	-0.026	-0.026	0.000	0.000	0.000	0.000
15	D	18	VAL	0	0.046	0.023	8.031	0.102	0.102	0.000	0.000	0.000	0.000
16	D	19	ASP	-1	-0.777	-0.885	3.845	-8.990	-8.562	0.002	-0.187	-0.244	-0.001
17	D	20	LYS	1	0.942	0.962	2.737	-0.585	1.256	0.291	-0.887	-1.245	0.002
18	D	21	LYS	1	0.848	0.904	4.244	2.545	2.746	-0.001	-0.023	-0.177	0.000
19	D	22	ILE	0	-0.035	-0.018	6.401	0.650	0.650	0.000	0.000	0.000	0.000
20	D	23	ALA	0	0.032	0.012	7.522	0.502	0.502	0.000	0.000	0.000	0.000
21	D	24	GLU	-1	-0.840	-0.910	7.297	0.731	0.731	0.000	0.000	0.000	0.000
22	D	25	ARG	1	0.862	0.943	9.678	0.794	0.794	0.000	0.000	0.000	0.000
23	D	26	SER	0	-0.044	-0.042	12.502	0.132	0.132	0.000	0.000	0.000	0.000
24	D	27	LEU	0	0.013	-0.013	13.344	0.017	0.017	0.000	0.000	0.000	0.000
25	D	28	LEU	0	-0.049	-0.001	15.599	0.058	0.058	0.000	0.000	0.000	0.000
26	D	29	LEU	0	0.037	0.001	11.156	0.051	0.051	0.000	0.000	0.000	0.000
27	D	30	LYS	1	0.864	0.931	10.276	0.010	0.010	0.000	0.000	0.000	0.000
28	D	31	ASN	0	-0.042	-0.032	11.823	0.149	0.149	0.000	0.000	0.000	0.000
29	D	32	TYR	0	0.028	0.037	11.773	0.053	0.053	0.000	0.000	0.000	0.000
30	D	33	LEU	0	0.008	-0.013	6.901	0.072	0.072	0.000	0.000	0.000	0.000
31	D	34	ASN	0	-0.096	-0.056	9.546	0.318	0.318	0.000	0.000	0.000	0.000
32	D	35	ASP	-1	-0.922	-0.946	11.713	0.336	0.336	0.000	0.000	0.000	0.000
33	D	36	ALA	0	-0.096	-0.039	8.363	0.114	0.114	0.000	0.000	0.000	0.000
34	D	74	GLU	-1	-0.951	-0.985	6.543	0.181	0.181	0.000	0.000	0.000	0.000
35	D	75	ILE	0	0.009	0.010	6.756	0.094	0.094	0.000	0.000	0.000	0.000
36	D	76	VAL	0	-0.041	-0.034	9.088	-0.318	-0.318	0.000	0.000	0.000	0.000
37	D	77	MET	0	0.004	0.012	8.737	0.192	0.192	0.000	0.000	0.000	0.000
38	D	78	PRO	0	-0.014	0.007	13.683	-0.078	-0.078	0.000	0.000	0.000	0.000
39	D	79	VAL	0	-0.001	-0.016	15.594	0.027	0.027	0.000	0.000	0.000	0.000
40	D	80	PRO	0	0.009	0.000	18.364	0.002	0.002	0.000	0.000	0.000	0.000
41	D	81	ASN	0	-0.040	-0.030	22.076	0.004	0.004	0.000	0.000	0.000	0.000
42	D	82	VAL	0	0.009	0.014	20.180	0.010	0.010	0.000	0.000	0.000	0.000
43	D	83	ARG	1	0.840	0.922	22.227	0.259	0.259	0.000	0.000	0.000	0.000
44	D	84	SER	0	0.044	-0.002	20.959	-0.049	-0.049	0.000	0.000	0.000	0.000
45	D	85	SER	0	0.022	0.007	20.991	-0.045	-0.045	0.000	0.000	0.000	0.000
46	D	86	VAL	0	0.007	0.016	21.881	-0.024	-0.024	0.000	0.000	0.000	0.000
47	D	87	LEU	0	0.005	0.003	15.475	-0.025	-0.025	0.000	0.000	0.000	0.000
48	D	88	GLN	0	0.015	0.007	17.361	-0.149	-0.149	0.000	0.000	0.000	0.000
49	D	89	LYS	1	0.832	0.907	18.239	0.412	0.412	0.000	0.000	0.000	0.000
50	D	90	VAL	0	-0.021	-0.027	16.351	-0.012	-0.012	0.000	0.000	0.000	0.000
51	D	91	ILE	0	0.002	-0.003	12.767	-0.052	-0.052	0.000	0.000	0.000	0.000
52	D	92	GLU	-1	-0.780	-0.867	14.431	-0.610	-0.610	0.000	0.000	0.000	0.000
53	D	93	TRP	0	-0.010	-0.007	16.683	-0.016	-0.016	0.000	0.000	0.000	0.000
54	D	94	ALA	0	-0.042	-0.039	12.914	0.041	0.041	0.000	0.000	0.000	0.000
55	D	95	GLU	-1	-0.953	-0.969	11.212	-1.485	-1.485	0.000	0.000	0.000	0.000
56	D	96	HIS	1	0.867	0.967	12.866	0.507	0.507	0.000	0.000	0.000	0.000
57	D	97	HIS	1	0.730	0.854	15.636	0.516	0.516	0.000	0.000	0.000	0.000
58	D	98	ARG	1	0.891	0.937	5.231	2.280	2.280	0.000	0.000	0.000	0.000
59	D	99	ASP	-1	-0.855	-0.901	10.864	-0.640	-0.640	0.000	0.000	0.000	0.000
60	D	116	VAL	0	0.043	0.008	28.298	-0.005	-0.005	0.000	0.000	0.000	0.000
61	D	117	ASP	-1	-0.811	-0.912	23.900	-0.256	-0.256	0.000	0.000	0.000	0.000
62	D	118	SER	0	-0.086	-0.034	26.812	-0.006	-0.006	0.000	0.000	0.000	0.000
63	D	119	TRP	0	0.042	0.016	19.268	0.000	0.000	0.000	0.000	0.000	0.000
64	D	120	ASP	-1	-0.797	-0.908	22.512	-0.383	-0.383	0.000	0.000	0.000	0.000
65	D	121	ARG	1	0.897	0.927	25.078	0.184	0.184	0.000	0.000	0.000	0.000
66	D	122	GLU	-1	-0.813	-0.876	26.338	-0.233	-0.233	0.000	0.000	0.000	0.000
67	D	123	PHE	0	-0.038	-0.013	21.038	-0.001	-0.001	0.000	0.000	0.000	0.000
68	D	124	LEU	0	0.016	-0.001	25.201	-0.007	-0.007	0.000	0.000	0.000	0.000
69	D	125	LYS	1	0.795	0.904	27.748	0.246	0.246	0.000	0.000	0.000	0.000
70	D	126	VAL	0	-0.057	-0.030	27.303	-0.011	-0.011	0.000	0.000	0.000	0.000
71	D	127	ASP	-1	-0.843	-0.914	30.685	-0.217	-0.217	0.000	0.000	0.000	0.000
72	D	128	GLN	0	0.030	-0.014	31.774	-0.002	-0.002	0.000	0.000	0.000	0.000
73	D	129	GLU	-1	-0.796	-0.877	31.499	-0.219	-0.219	0.000	0.000	0.000	0.000
74	D	130	MET	0	-0.005	0.001	26.465	-0.023	-0.023	0.000	0.000	0.000	0.000
75	D	131	LEU	0	0.012	0.005	27.543	-0.019	-0.019	0.000	0.000	0.000	0.000
76	D	132	TYR	0	-0.056	-0.037	28.314	0.002	0.002	0.000	0.000	0.000	0.000
77	D	133	GLU	-1	-0.803	-0.908	26.483	-0.267	-0.267	0.000	0.000	0.000	0.000
78	D	134	ILE	0	-0.035	-0.023	22.847	-0.027	-0.027	0.000	0.000	0.000	0.000
79	D	135	ILE	0	-0.026	0.002	23.603	-0.018	-0.018	0.000	0.000	0.000	0.000
80	D	136	LEU	0	0.006	0.008	25.191	0.002	0.002	0.000	0.000	0.000	0.000
81	D	137	ALA	0	0.009	0.001	20.991	0.000	0.000	0.000	0.000	0.000	0.000
82	D	138	ALA	0	-0.012	-0.009	20.428	-0.026	-0.026	0.000	0.000	0.000	0.000
83	D	139	ASN	0	-0.039	-0.015	21.309	0.019	0.019	0.000	0.000	0.000	0.000
84	D	140	TYR	0	-0.023	-0.005	19.517	0.003	0.003	0.000	0.000	0.000	0.000
85	D	141	LEU	0	0.022	0.010	15.556	0.007	0.007	0.000	0.000	0.000	0.000
86	D	142	ASN	0	0.010	0.023	17.209	-0.015	-0.015	0.000	0.000	0.000	0.000
87	D	143	ILE	0	0.014	0.018	16.075	-0.008	-0.008	0.000	0.000	0.000	0.000
88	D	144	LYS	1	1.000	0.987	18.802	0.149	0.149	0.000	0.000	0.000	0.000
89	D	145	PRO	0	-0.001	-0.001	19.499	0.008	0.008	0.000	0.000	0.000	0.000
90	D	146	LEU	0	0.052	0.043	19.371	0.012	0.012	0.000	0.000	0.000	0.000
91	D	147	LEU	0	0.035	0.017	22.027	0.016	0.016	0.000	0.000	0.000	0.000
92	D	148	ASP	-1	-0.850	-0.909	24.664	-0.160	-0.160	0.000	0.000	0.000	0.000
93	D	149	ALA	0	0.021	0.004	24.644	0.016	0.016	0.000	0.000	0.000	0.000
94	D	150	GLY	0	0.021	-0.003	26.027	0.011	0.011	0.000	0.000	0.000	0.000
95	D	151	CYS	0	-0.068	-0.041	27.700	0.014	0.014	0.000	0.000	0.000	0.000
96	D	152	LYS	1	0.819	0.871	28.336	0.173	0.173	0.000	0.000	0.000	0.000
97	D	153	VAL	0	0.033	0.026	29.433	0.006	0.006	0.000	0.000	0.000	0.000
98	D	154	VAL	0	-0.036	-0.007	31.808	0.005	0.005	0.000	0.000	0.000	0.000
99	D	155	ALA	0	-0.041	-0.016	33.454	0.009	0.009	0.000	0.000	0.000	0.000
100	D	156	GLU	-1	-0.999	-0.992	33.841	-0.150	-0.150	0.000	0.000	0.000	0.000
101	D	157	MET	0	-0.043	-0.003	34.758	0.003	0.003	0.000	0.000	0.000	0.000
102	D	158	ILE	0	-0.033	-0.015	37.494	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:4:SER)