FMO DATABASE

FMODB ID: 52Q9Z

Calculation Name: 4H5S-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H5S

Chain ID: B

ChEMBL ID:

UniProt ID: Q9BY67

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptH
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	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-770112.927241
FMO2-HF: Nuclear repulsion	730263.153212
FMO2-HF: Total energy	-39849.77403
FMO2-MP2: Total energy	-39967.007352

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(B:1:GLN)

Summations of interaction energy for fragment #1(B:1:GLN)

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.
-24.327	-19.812	16.406	-9.103	-11.822	-0.072

Interaction energy analysis for fragmet #1(B:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.063 / q_NPA : -0.042

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

Sort

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	B	3	LEU	0	0.021	0.030	2.224	-1.646	1.719	1.205	-1.891	-2.680	0.001
4	B	4	PHE	0	-0.031	-0.018	1.758	-21.636	-24.531	13.261	-4.840	-5.527	-0.056
5	B	5	THR	0	0.015	-0.009	3.865	2.880	3.079	0.000	-0.067	-0.132	0.000
6	B	6	LYS	1	0.928	0.961	6.845	1.608	1.608	0.000	0.000	0.000	0.000
7	B	7	ASP	-1	-0.836	-0.882	9.628	-1.299	-1.299	0.000	0.000	0.000	0.000
8	B	8	VAL	0	-0.039	-0.022	11.948	0.001	0.001	0.000	0.000	0.000	0.000
9	B	9	THR	0	-0.021	-0.001	15.407	0.118	0.118	0.000	0.000	0.000	0.000
10	B	10	VAL	0	-0.030	-0.016	18.833	-0.033	-0.033	0.000	0.000	0.000	0.000
11	B	11	ILE	0	0.014	0.026	21.725	0.038	0.038	0.000	0.000	0.000	0.000
12	B	12	GLU	-1	-0.867	-0.936	25.415	-0.309	-0.309	0.000	0.000	0.000	0.000
13	B	13	GLY	0	-0.007	-0.004	26.835	0.020	0.020	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.980	-0.988	25.671	-0.448	-0.448	0.000	0.000	0.000	0.000
15	B	15	VAL	0	-0.047	-0.032	22.316	-0.007	-0.007	0.000	0.000	0.000	0.000
16	B	16	ALA	0	0.006	0.021	18.576	-0.033	-0.033	0.000	0.000	0.000	0.000
17	B	17	THR	0	-0.033	-0.030	16.389	0.027	0.027	0.000	0.000	0.000	0.000
18	B	18	ILE	0	0.011	0.012	12.648	-0.115	-0.115	0.000	0.000	0.000	0.000
19	B	19	SER	0	-0.052	-0.077	11.781	0.153	0.153	0.000	0.000	0.000	0.000
20	B	20	CYS	0	-0.005	0.043	6.730	-0.158	-0.158	0.000	0.000	0.000	0.000
21	B	21	GLN	0	0.022	0.048	7.399	0.952	0.952	0.000	0.000	0.000	0.000
22	B	22	VAL	0	0.060	0.021	6.571	-1.671	-1.671	0.000	0.000	0.000	0.000
23	B	23	ASN	0	-0.082	-0.046	6.542	0.320	0.320	0.000	0.000	0.000	0.000
24	B	24	LYS	1	0.919	0.937	7.061	1.121	1.121	0.000	0.000	0.000	0.000
25	B	25	SER	0	0.000	-0.008	10.035	0.261	0.261	0.000	0.000	0.000	0.000
26	B	26	ASP	-1	-0.812	-0.881	11.025	-0.289	-0.289	0.000	0.000	0.000	0.000
27	B	27	ASP	-1	-0.879	-0.932	12.768	-0.634	-0.634	0.000	0.000	0.000	0.000
28	B	28	SER	0	-0.021	-0.018	10.635	0.161	0.161	0.000	0.000	0.000	0.000
29	B	29	VAL	0	-0.068	-0.034	12.789	-0.184	-0.184	0.000	0.000	0.000	0.000
30	B	30	ILE	0	0.039	0.026	10.059	-0.111	-0.111	0.000	0.000	0.000	0.000
31	B	31	GLN	0	-0.015	-0.004	11.595	0.285	0.285	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.008	0.015	11.484	-0.303	-0.303	0.000	0.000	0.000	0.000
33	B	33	LEU	0	-0.028	-0.009	12.954	0.212	0.212	0.000	0.000	0.000	0.000
34	B	34	ASN	0	0.061	0.022	14.297	-0.100	-0.100	0.000	0.000	0.000	0.000
35	B	35	PRO	0	0.069	0.029	15.739	0.050	0.050	0.000	0.000	0.000	0.000
36	B	36	ASN	0	-0.057	-0.022	16.771	0.114	0.114	0.000	0.000	0.000	0.000
37	B	37	ARG	1	0.779	0.861	11.280	-0.096	-0.096	0.000	0.000	0.000	0.000
38	B	38	GLN	0	0.008	0.017	16.912	0.011	0.011	0.000	0.000	0.000	0.000
39	B	39	THR	0	-0.001	-0.018	17.347	-0.047	-0.047	0.000	0.000	0.000	0.000
40	B	40	ILE	0	-0.049	-0.008	16.269	0.061	0.061	0.000	0.000	0.000	0.000
41	B	41	TYR	0	0.037	-0.003	16.769	0.066	0.066	0.000	0.000	0.000	0.000
42	B	42	PHE	0	0.014	-0.002	16.215	-0.102	-0.102	0.000	0.000	0.000	0.000
43	B	43	ARG	1	0.903	0.949	16.224	0.756	0.756	0.000	0.000	0.000	0.000
44	B	44	ASP	-1	-0.881	-0.945	17.603	-0.645	-0.645	0.000	0.000	0.000	0.000
45	B	45	PHE	0	-0.002	0.001	20.424	0.059	0.059	0.000	0.000	0.000	0.000
46	B	46	ARG	1	0.896	0.955	20.737	0.436	0.436	0.000	0.000	0.000	0.000
47	B	47	PRO	0	-0.066	-0.017	21.029	0.051	0.051	0.000	0.000	0.000	0.000
48	B	48	LEU	0	0.022	0.017	21.296	0.048	0.048	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.922	0.948	24.188	0.241	0.241	0.000	0.000	0.000	0.000
50	B	50	ASP	-1	-0.769	-0.871	24.533	-0.376	-0.376	0.000	0.000	0.000	0.000
51	B	51	SER	0	-0.073	-0.049	25.250	-0.038	-0.038	0.000	0.000	0.000	0.000
52	B	52	ARG	1	0.790	0.882	24.289	0.412	0.412	0.000	0.000	0.000	0.000
53	B	53	PHE	0	0.017	0.014	18.922	-0.050	-0.050	0.000	0.000	0.000	0.000
54	B	54	GLN	0	-0.052	-0.028	22.026	0.049	0.049	0.000	0.000	0.000	0.000
55	B	55	LEU	0	-0.015	0.003	18.425	-0.081	-0.081	0.000	0.000	0.000	0.000
56	B	56	LEU	0	-0.035	-0.021	18.971	0.054	0.054	0.000	0.000	0.000	0.000
57	B	57	ASN	0	-0.056	-0.048	16.917	0.148	0.148	0.000	0.000	0.000	0.000
58	B	58	PHE	0	0.017	0.009	15.482	-0.104	-0.104	0.000	0.000	0.000	0.000
59	B	59	SER	0	0.013	0.017	15.726	0.085	0.085	0.000	0.000	0.000	0.000
60	B	60	SER	0	0.028	-0.005	15.220	-0.093	-0.093	0.000	0.000	0.000	0.000
61	B	61	SER	0	-0.016	-0.001	11.782	-0.128	-0.128	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.886	-0.942	11.266	-2.171	-2.171	0.000	0.000	0.000	0.000
63	B	63	LEU	0	-0.003	0.025	12.093	0.315	0.315	0.000	0.000	0.000	0.000
64	B	64	LYS	1	0.929	0.973	12.936	1.232	1.232	0.000	0.000	0.000	0.000
65	B	65	VAL	0	0.006	-0.007	15.338	0.172	0.172	0.000	0.000	0.000	0.000
66	B	66	SER	0	-0.020	-0.003	17.494	-0.041	-0.041	0.000	0.000	0.000	0.000
67	B	67	LEU	0	0.023	0.007	20.206	0.030	0.030	0.000	0.000	0.000	0.000
68	B	68	THR	0	0.006	-0.008	21.820	0.019	0.019	0.000	0.000	0.000	0.000
69	B	69	ASN	0	-0.003	-0.009	25.398	0.019	0.019	0.000	0.000	0.000	0.000
70	B	70	VAL	0	-0.016	0.009	22.091	0.015	0.015	0.000	0.000	0.000	0.000
71	B	71	SER	0	0.075	0.024	24.811	0.040	0.040	0.000	0.000	0.000	0.000
72	B	72	ILE	0	0.074	0.032	23.581	-0.030	-0.030	0.000	0.000	0.000	0.000
73	B	73	SER	0	-0.038	-0.020	23.672	0.004	0.004	0.000	0.000	0.000	0.000
74	B	74	ASP	-1	-0.845	-0.894	21.035	-0.436	-0.436	0.000	0.000	0.000	0.000
75	B	75	GLU	-1	-0.864	-0.920	19.169	-0.447	-0.447	0.000	0.000	0.000	0.000
76	B	76	GLY	0	0.010	0.007	16.815	0.059	0.059	0.000	0.000	0.000	0.000
77	B	77	ARG	1	0.882	0.947	11.540	-0.081	-0.081	0.000	0.000	0.000	0.000
78	B	78	TYR	0	-0.013	-0.027	12.107	0.111	0.111	0.000	0.000	0.000	0.000
79	B	79	PHE	0	-0.026	-0.027	9.547	-0.285	-0.285	0.000	0.000	0.000	0.000
80	B	81	GLN	0	0.008	-0.018	7.739	-0.056	-0.056	0.000	0.000	0.000	0.000
81	B	82	LEU	0	0.006	0.001	5.948	-0.333	-0.333	0.000	0.000	0.000	0.000
82	B	83	TYR	0	-0.069	-0.043	8.137	0.478	0.478	0.000	0.000	0.000	0.000
83	B	84	THR	0	0.031	0.008	6.736	-0.171	-0.171	0.000	0.000	0.000	0.000
84	B	85	ASP	-1	-0.965	-0.955	9.264	0.780	0.780	0.000	0.000	0.000	0.000
85	B	86	PRO	0	0.019	-0.005	7.715	0.108	0.108	0.000	0.000	0.000	0.000
86	B	87	PRO	0	0.018	0.017	7.701	0.050	0.050	0.000	0.000	0.000	0.000
87	B	88	GLN	0	-0.007	-0.011	2.708	-6.027	-3.280	1.446	-1.831	-2.362	-0.020
88	B	89	GLU	-1	-0.787	-0.880	4.835	-0.733	-0.733	0.000	0.000	0.000	0.000
89	B	90	SER	0	-0.022	-0.004	2.771	2.448	3.508	0.495	-0.459	-1.097	0.003
90	B	91	TYR	0	-0.007	-0.011	4.519	0.299	0.338	-0.001	-0.015	-0.024	0.000
91	B	92	THR	0	-0.022	-0.015	7.149	-0.206	-0.206	0.000	0.000	0.000	0.000
92	B	93	THR	0	-0.014	-0.035	9.629	0.390	0.390	0.000	0.000	0.000	0.000
93	B	94	ILE	0	-0.040	-0.011	12.775	-0.074	-0.074	0.000	0.000	0.000	0.000
94	B	95	THR	0	0.005	-0.002	15.981	0.126	0.126	0.000	0.000	0.000	0.000
95	B	96	VAL	0	-0.022	-0.018	18.779	-0.046	-0.046	0.000	0.000	0.000	0.000
96	B	97	LEU	0	-0.044	-0.019	22.272	0.045	0.045	0.000	0.000	0.000	0.000
97	B	98	VAL	0	0.010	-0.004	24.994	0.001	0.001	0.000	0.000	0.000	0.000
98	B	99	PRO	0	0.038	0.025	28.712	-0.017	-0.017	0.000	0.000	0.000	0.000
99	B	100	PRO	0	-0.027	-0.011	30.566	0.024	0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:GLN)