FMO DATABASE

FMODB ID: 49Q3N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-797298.673791
FMO2-HF: Nuclear repulsion	756105.13387
FMO2-HF: Total energy	-41193.539921
FMO2-MP2: Total energy	-41313.233951

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.
-4.129	0.76	1.556	-2.871	-3.575	0.01

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 : 0.038 / q_NPA : 0.023

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	0.004	0.010	3.837	-1.055	1.445	-0.014	-1.316	-1.171	0.006
4	D	7	VAL	0	-0.025	-0.019	6.479	0.053	0.053	0.000	0.000	0.000	0.000
5	D	8	LEU	0	0.013	0.022	10.298	0.205	0.205	0.000	0.000	0.000	0.000
6	D	9	VAL	0	-0.015	-0.018	12.920	-0.003	-0.003	0.000	0.000	0.000	0.000
7	D	10	SER	0	0.020	0.006	16.656	0.046	0.046	0.000	0.000	0.000	0.000
8	D	11	GLY	0	0.017	0.004	19.715	0.018	0.018	0.000	0.000	0.000	0.000
9	D	12	GLU	-1	-0.878	-0.912	23.050	-0.338	-0.338	0.000	0.000	0.000	0.000
10	D	13	GLY	0	-0.016	-0.001	21.420	0.022	0.022	0.000	0.000	0.000	0.000
11	D	14	GLU	-1	-0.918	-0.957	19.152	-0.555	-0.555	0.000	0.000	0.000	0.000
12	D	15	ARG	1	0.906	0.945	13.228	0.727	0.727	0.000	0.000	0.000	0.000
13	D	16	PHE	0	0.038	0.015	13.753	0.000	0.000	0.000	0.000	0.000	0.000
14	D	17	THR	0	-0.014	-0.015	8.378	-0.071	-0.071	0.000	0.000	0.000	0.000
15	D	18	VAL	0	0.032	0.026	7.612	0.188	0.188	0.000	0.000	0.000	0.000
16	D	19	ASP	-1	-0.760	-0.865	4.081	-7.930	-7.708	0.000	-0.089	-0.133	0.000
17	D	20	LYS	1	0.892	0.929	2.346	-1.704	0.201	1.570	-1.420	-2.055	0.004
18	D	21	LYS	1	0.835	0.894	3.908	2.529	2.791	0.000	-0.046	-0.216	0.000
19	D	22	ILE	0	-0.029	-0.014	6.278	0.606	0.606	0.000	0.000	0.000	0.000
20	D	23	ALA	0	0.021	0.010	7.172	0.469	0.469	0.000	0.000	0.000	0.000
21	D	24	GLU	-1	-0.812	-0.900	6.778	1.079	1.079	0.000	0.000	0.000	0.000
22	D	25	ARG	1	0.859	0.942	9.443	0.687	0.687	0.000	0.000	0.000	0.000
23	D	26	SER	0	-0.047	-0.043	12.174	0.125	0.125	0.000	0.000	0.000	0.000
24	D	27	LEU	0	0.019	-0.004	13.035	0.026	0.026	0.000	0.000	0.000	0.000
25	D	28	LEU	0	-0.035	0.003	15.342	0.055	0.055	0.000	0.000	0.000	0.000
26	D	29	LEU	0	0.019	-0.004	10.926	0.043	0.043	0.000	0.000	0.000	0.000
27	D	30	LYS	1	0.852	0.907	9.985	-0.281	-0.281	0.000	0.000	0.000	0.000
28	D	31	ASN	0	-0.057	-0.037	11.527	0.161	0.161	0.000	0.000	0.000	0.000
29	D	32	TYR	0	0.012	0.022	11.303	0.050	0.050	0.000	0.000	0.000	0.000
30	D	33	LEU	0	0.004	-0.018	6.613	0.048	0.048	0.000	0.000	0.000	0.000
31	D	34	ASN	0	-0.037	-0.005	8.552	0.462	0.462	0.000	0.000	0.000	0.000
32	D	35	ASP	-1	-0.898	-0.933	11.169	0.420	0.420	0.000	0.000	0.000	0.000
33	D	36	ALA	0	-0.090	-0.036	7.936	0.117	0.117	0.000	0.000	0.000	0.000
34	D	74	GLU	-1	-0.949	-0.985	6.081	-0.113	-0.113	0.000	0.000	0.000	0.000
35	D	75	ILE	0	0.003	0.005	6.209	0.133	0.133	0.000	0.000	0.000	0.000
36	D	76	VAL	0	-0.017	-0.020	8.647	-0.343	-0.343	0.000	0.000	0.000	0.000
37	D	77	MET	0	-0.001	0.017	8.582	0.218	0.218	0.000	0.000	0.000	0.000
38	D	78	PRO	0	-0.010	-0.002	13.449	-0.070	-0.070	0.000	0.000	0.000	0.000
39	D	79	VAL	0	0.003	-0.013	15.172	0.023	0.023	0.000	0.000	0.000	0.000
40	D	80	PRO	0	0.019	0.009	18.079	0.007	0.007	0.000	0.000	0.000	0.000
41	D	81	ASN	0	-0.038	-0.025	21.796	0.011	0.011	0.000	0.000	0.000	0.000
42	D	82	VAL	0	0.024	0.017	19.877	0.012	0.012	0.000	0.000	0.000	0.000
43	D	83	ARG	1	0.819	0.905	21.560	0.242	0.242	0.000	0.000	0.000	0.000
44	D	84	SER	0	0.010	-0.023	20.835	-0.041	-0.041	0.000	0.000	0.000	0.000
45	D	85	SER	0	0.022	0.004	21.017	-0.038	-0.038	0.000	0.000	0.000	0.000
46	D	86	VAL	0	0.003	0.015	22.003	-0.015	-0.015	0.000	0.000	0.000	0.000
47	D	87	LEU	0	-0.006	-0.005	15.415	-0.020	-0.020	0.000	0.000	0.000	0.000
48	D	88	GLN	0	0.023	0.011	17.375	-0.143	-0.143	0.000	0.000	0.000	0.000
49	D	89	LYS	1	0.825	0.908	18.305	0.391	0.391	0.000	0.000	0.000	0.000
50	D	90	VAL	0	0.002	-0.008	16.014	-0.008	-0.008	0.000	0.000	0.000	0.000
51	D	91	ILE	0	0.005	0.001	12.684	-0.047	-0.047	0.000	0.000	0.000	0.000
52	D	92	GLU	-1	-0.785	-0.873	14.614	-0.553	-0.553	0.000	0.000	0.000	0.000
53	D	93	TRP	0	-0.024	-0.017	16.707	-0.009	-0.009	0.000	0.000	0.000	0.000
54	D	94	ALA	0	-0.041	-0.033	12.825	0.034	0.034	0.000	0.000	0.000	0.000
55	D	95	GLU	-1	-0.929	-0.962	11.567	-1.343	-1.343	0.000	0.000	0.000	0.000
56	D	96	HIS	1	0.816	0.940	13.394	0.463	0.463	0.000	0.000	0.000	0.000
57	D	97	HIS	1	0.763	0.861	15.178	0.505	0.505	0.000	0.000	0.000	0.000
58	D	98	ARG	1	0.865	0.920	5.306	1.974	1.974	0.000	0.000	0.000	0.000
59	D	99	ASP	-1	-0.846	-0.883	10.775	-0.504	-0.504	0.000	0.000	0.000	0.000
60	D	116	VAL	0	0.066	0.016	28.677	-0.004	-0.004	0.000	0.000	0.000	0.000
61	D	117	ASP	-1	-0.786	-0.893	24.060	-0.233	-0.233	0.000	0.000	0.000	0.000
62	D	118	SER	0	-0.074	-0.048	26.637	-0.005	-0.005	0.000	0.000	0.000	0.000
63	D	119	TRP	0	0.029	0.021	19.738	0.004	0.004	0.000	0.000	0.000	0.000
64	D	120	ASP	-1	-0.780	-0.897	22.282	-0.351	-0.351	0.000	0.000	0.000	0.000
65	D	121	ARG	1	0.878	0.936	24.937	0.169	0.169	0.000	0.000	0.000	0.000
66	D	122	GLU	-1	-0.815	-0.881	26.733	-0.221	-0.221	0.000	0.000	0.000	0.000
67	D	123	PHE	0	-0.050	-0.026	21.220	-0.003	-0.003	0.000	0.000	0.000	0.000
68	D	124	LEU	0	0.019	0.000	25.380	-0.008	-0.008	0.000	0.000	0.000	0.000
69	D	125	LYS	1	0.791	0.903	27.481	0.231	0.231	0.000	0.000	0.000	0.000
70	D	126	VAL	0	-0.055	-0.027	27.305	-0.007	-0.007	0.000	0.000	0.000	0.000
71	D	127	ASP	-1	-0.825	-0.906	30.619	-0.207	-0.207	0.000	0.000	0.000	0.000
72	D	128	GLN	0	0.025	-0.016	31.608	-0.002	-0.002	0.000	0.000	0.000	0.000
73	D	129	GLU	-1	-0.802	-0.869	31.194	-0.215	-0.215	0.000	0.000	0.000	0.000
74	D	130	MET	0	0.006	-0.006	26.378	-0.022	-0.022	0.000	0.000	0.000	0.000
75	D	131	LEU	0	-0.016	-0.005	27.298	-0.019	-0.019	0.000	0.000	0.000	0.000
76	D	132	TYR	0	-0.049	-0.038	27.973	0.001	0.001	0.000	0.000	0.000	0.000
77	D	133	GLU	-1	-0.782	-0.886	25.919	-0.268	-0.268	0.000	0.000	0.000	0.000
78	D	134	ILE	0	-0.017	-0.006	22.893	-0.025	-0.025	0.000	0.000	0.000	0.000
79	D	135	ILE	0	-0.009	0.000	23.347	-0.016	-0.016	0.000	0.000	0.000	0.000
80	D	136	LEU	0	-0.010	0.008	24.939	0.006	0.006	0.000	0.000	0.000	0.000
81	D	137	ALA	0	0.013	-0.003	20.681	0.000	0.000	0.000	0.000	0.000	0.000
82	D	138	ALA	0	-0.013	-0.006	20.068	-0.022	-0.022	0.000	0.000	0.000	0.000
83	D	139	ASN	0	-0.027	-0.016	20.729	0.018	0.018	0.000	0.000	0.000	0.000
84	D	140	TYR	0	-0.036	-0.008	19.279	0.004	0.004	0.000	0.000	0.000	0.000
85	D	141	LEU	0	0.016	0.006	15.248	0.003	0.003	0.000	0.000	0.000	0.000
86	D	142	ASN	0	0.022	0.013	17.035	-0.006	-0.006	0.000	0.000	0.000	0.000
87	D	143	ILE	0	0.016	0.019	15.806	0.014	0.014	0.000	0.000	0.000	0.000
88	D	144	LYS	1	0.950	0.966	18.416	0.115	0.115	0.000	0.000	0.000	0.000
89	D	145	PRO	0	0.016	0.001	19.106	0.010	0.010	0.000	0.000	0.000	0.000
90	D	146	LEU	0	0.036	0.035	19.309	0.008	0.008	0.000	0.000	0.000	0.000
91	D	147	LEU	0	0.024	0.015	21.797	0.013	0.013	0.000	0.000	0.000	0.000
92	D	148	ASP	-1	-0.844	-0.896	24.398	-0.134	-0.134	0.000	0.000	0.000	0.000
93	D	149	ALA	0	0.009	0.005	24.441	0.012	0.012	0.000	0.000	0.000	0.000
94	D	150	GLY	0	0.054	0.015	25.739	0.008	0.008	0.000	0.000	0.000	0.000
95	D	151	CYS	0	-0.074	-0.041	27.431	0.014	0.014	0.000	0.000	0.000	0.000
96	D	152	LYS	1	0.806	0.870	28.157	0.146	0.146	0.000	0.000	0.000	0.000
97	D	153	VAL	0	0.057	0.030	29.277	0.008	0.008	0.000	0.000	0.000	0.000
98	D	154	VAL	0	-0.025	-0.011	31.460	0.007	0.007	0.000	0.000	0.000	0.000
99	D	155	ALA	0	-0.037	-0.016	33.375	0.009	0.009	0.000	0.000	0.000	0.000
100	D	156	GLU	-1	-1.012	-0.999	33.523	-0.135	-0.135	0.000	0.000	0.000	0.000
101	D	157	MET	0	-0.061	-0.018	34.335	0.002	0.002	0.000	0.000	0.000	0.000
102	D	158	ILE	0	-0.058	-0.025	37.145	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)