FMO DATABASE

FMODB ID: LZJM9

Calculation Name: 2FSD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FSD

Chain ID: A

ChEMBL ID:

UniProt ID: O80120

Base Structure: X-ray

Registration Date: 2023-06-21

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	110
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-763420.116808
FMO2-HF: Nuclear repulsion	723776.944493
FMO2-HF: Total energy	-39643.172316
FMO2-MP2: Total energy	-39760.196969

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(A:4:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

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.
-123.69	-119.541	22.009	-12.343	-13.814	0.136

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.824 / q_NPA : -0.912

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	A	6	PRO	0	0.027	0.008	3.864	1.006	2.383	-0.014	-0.585	-0.778	0.003
4	A	7	TRP	0	-0.015	-0.029	6.281	0.141	0.141	0.000	0.000	0.000	0.000
5	A	8	THR	0	-0.018	-0.005	8.888	-1.541	-1.541	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.854	-0.934	11.333	18.303	18.303	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.032	-0.007	13.217	0.426	0.426	0.000	0.000	0.000	0.000
8	A	11	ASN	0	-0.048	-0.025	15.634	-0.947	-0.947	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.828	0.889	18.610	-13.759	-13.759	0.000	0.000	0.000	0.000
10	A	13	ALA	0	0.013	0.016	21.361	-0.281	-0.281	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.001	-0.014	23.966	-0.214	-0.214	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.013	0.003	27.695	-0.144	-0.144	0.000	0.000	0.000	0.000
13	A	16	VAL	0	-0.064	-0.007	23.352	-0.177	-0.177	0.000	0.000	0.000	0.000
14	A	17	GLY	0	-0.020	-0.004	26.682	-0.107	-0.107	0.000	0.000	0.000	0.000
15	A	18	SER	0	0.018	0.000	24.867	0.475	0.475	0.000	0.000	0.000	0.000
16	A	19	THR	0	0.033	0.014	24.526	0.276	0.276	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.043	0.030	23.824	0.150	0.150	0.000	0.000	0.000	0.000
18	A	21	ILE	0	-0.040	-0.009	17.400	0.142	0.142	0.000	0.000	0.000	0.000
19	A	22	LEU	0	0.050	0.013	17.011	-0.200	-0.200	0.000	0.000	0.000	0.000
20	A	23	GLN	0	-0.031	-0.004	12.907	0.819	0.819	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.021	0.014	9.736	-0.230	-0.230	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.930	0.972	5.030	-40.185	-40.185	0.000	0.000	0.000	0.000
23	A	26	ILE	0	-0.014	-0.007	2.597	-6.573	-4.308	1.219	-1.273	-2.211	0.015
24	A	27	ILE	0	-0.026	-0.017	2.450	-1.823	2.113	4.573	-4.621	-3.887	0.020
25	A	28	ASN	0	-0.005	-0.019	1.798	-27.600	-33.772	15.812	-4.405	-5.235	0.075
26	A	29	GLY	0	0.025	0.026	2.589	-23.421	-20.685	0.420	-1.438	-1.718	0.023
27	A	30	VAL	0	-0.045	-0.012	4.668	-11.642	-11.635	-0.001	-0.021	0.015	0.000
28	A	31	ILE	0	0.017	0.016	5.649	7.039	7.039	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.029	-0.030	6.328	-7.029	-7.029	0.000	0.000	0.000	0.000
30	A	33	VAL	0	0.013	-0.008	9.910	0.472	0.472	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.849	0.925	12.729	-21.328	-21.328	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.051	0.017	15.834	0.067	0.067	0.000	0.000	0.000	0.000
33	A	36	ASN	0	-0.041	-0.013	19.106	-0.787	-0.787	0.000	0.000	0.000	0.000
34	A	37	SER	0	0.042	0.005	22.068	-0.233	-0.233	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.010	0.015	20.133	-0.259	-0.259	0.000	0.000	0.000	0.000
36	A	39	PRO	0	-0.035	-0.010	24.628	-0.207	-0.207	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.022	0.014	25.747	0.352	0.352	0.000	0.000	0.000	0.000
38	A	41	PRO	0	0.020	0.007	28.376	-0.359	-0.359	0.000	0.000	0.000	0.000
39	A	42	ASN	0	0.003	0.000	31.113	0.254	0.254	0.000	0.000	0.000	0.000
40	A	43	VAL	0	0.009	0.025	29.534	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.062	0.035	32.884	-0.122	-0.122	0.000	0.000	0.000	0.000
42	A	45	PRO	0	0.006	-0.007	34.224	0.260	0.260	0.000	0.000	0.000	0.000
43	A	46	ASN	0	-0.045	-0.031	32.973	0.008	0.008	0.000	0.000	0.000	0.000
44	A	47	PHE	0	-0.018	0.014	32.569	0.119	0.119	0.000	0.000	0.000	0.000
45	A	48	ILE	0	0.002	-0.016	26.089	0.216	0.216	0.000	0.000	0.000	0.000
46	A	49	VAL	0	-0.011	-0.002	27.133	-0.272	-0.272	0.000	0.000	0.000	0.000
47	A	50	PRO	0	0.019	0.001	23.604	0.445	0.445	0.000	0.000	0.000	0.000
48	A	51	VAL	0	-0.003	-0.005	21.208	-0.368	-0.368	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.029	-0.002	19.184	-0.180	-0.180	0.000	0.000	0.000	0.000
50	A	53	THR	0	0.011	0.020	17.051	0.455	0.455	0.000	0.000	0.000	0.000
51	A	54	PHE	0	0.066	0.020	11.487	0.340	0.340	0.000	0.000	0.000	0.000
52	A	55	PRO	0	0.012	0.009	11.500	-0.697	-0.697	0.000	0.000	0.000	0.000
53	A	56	PRO	0	0.042	0.002	11.428	1.635	1.635	0.000	0.000	0.000	0.000
54	A	57	ALA	0	-0.025	-0.004	8.179	0.480	0.480	0.000	0.000	0.000	0.000
55	A	58	PHE	0	-0.017	-0.007	7.085	3.657	3.657	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.021	0.027	8.170	1.752	1.752	0.000	0.000	0.000	0.000
57	A	60	THR	0	0.014	-0.009	10.374	-0.862	-0.862	0.000	0.000	0.000	0.000
58	A	61	ASN	0	-0.023	-0.003	8.939	-1.629	-1.629	0.000	0.000	0.000	0.000
59	A	62	LEU	0	0.014	0.009	9.493	1.904	1.904	0.000	0.000	0.000	0.000
60	A	63	PRO	0	0.034	0.022	11.845	-1.588	-1.588	0.000	0.000	0.000	0.000
61	A	64	GLN	0	0.007	-0.013	14.859	-0.201	-0.201	0.000	0.000	0.000	0.000
62	A	65	PHE	0	-0.077	-0.042	14.908	-0.243	-0.243	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.767	-0.870	19.985	13.613	13.613	0.000	0.000	0.000	0.000
64	A	67	SER	0	-0.031	-0.023	20.431	0.264	0.264	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.010	-0.002	22.495	-0.521	-0.521	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.008	0.005	22.803	0.761	0.761	0.000	0.000	0.000	0.000
67	A	70	THR	0	-0.051	-0.011	24.499	-0.508	-0.508	0.000	0.000	0.000	0.000
68	A	71	PHE	0	0.063	0.016	26.743	0.314	0.314	0.000	0.000	0.000	0.000
69	A	72	TYR	0	-0.001	-0.006	29.382	-0.273	-0.273	0.000	0.000	0.000	0.000
70	A	73	SER	0	0.025	0.020	31.292	0.008	0.008	0.000	0.000	0.000	0.000
71	A	74	HIS	0	0.037	0.015	34.351	0.052	0.052	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.047	0.034	36.108	-0.202	-0.202	0.000	0.000	0.000	0.000
73	A	76	ASN	0	-0.069	-0.036	36.171	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.026	0.004	29.642	0.151	0.151	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.035	-0.025	31.616	-0.427	-0.427	0.000	0.000	0.000	0.000
76	A	79	LEU	0	0.025	0.031	28.431	0.344	0.344	0.000	0.000	0.000	0.000
77	A	80	SER	0	0.001	-0.004	25.672	-0.238	-0.238	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.004	0.010	24.983	0.175	0.175	0.000	0.000	0.000	0.000
79	A	82	ILE	0	-0.013	-0.020	19.750	-0.154	-0.154	0.000	0.000	0.000	0.000
80	A	83	ASN	0	-0.049	-0.026	21.503	0.442	0.442	0.000	0.000	0.000	0.000
81	A	84	MET	0	-0.010	0.004	12.749	0.284	0.284	0.000	0.000	0.000	0.000
82	A	85	SER	0	0.048	0.019	16.891	-0.383	-0.383	0.000	0.000	0.000	0.000
83	A	86	PRO	0	0.012	-0.008	14.831	0.541	0.541	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.013	-0.002	15.915	0.278	0.278	0.000	0.000	0.000	0.000
85	A	88	GLY	0	-0.050	-0.017	16.295	-0.418	-0.418	0.000	0.000	0.000	0.000
86	A	89	ILE	0	-0.008	0.006	15.440	0.292	0.292	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.004	-0.005	18.663	-0.632	-0.632	0.000	0.000	0.000	0.000
88	A	91	VAL	0	0.000	0.003	22.457	0.292	0.292	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.065	0.031	25.113	-0.365	-0.365	0.000	0.000	0.000	0.000
90	A	93	ASN	0	-0.053	-0.037	28.323	0.265	0.265	0.000	0.000	0.000	0.000
91	A	94	PRO	0	0.022	0.018	30.072	-0.256	-0.256	0.000	0.000	0.000	0.000
92	A	95	ASN	0	-0.061	-0.033	32.570	-0.342	-0.342	0.000	0.000	0.000	0.000
93	A	96	ASN	0	0.017	-0.003	35.796	0.105	0.105	0.000	0.000	0.000	0.000
94	A	97	THR	0	0.016	0.000	38.195	-0.234	-0.234	0.000	0.000	0.000	0.000
95	A	98	SER	0	-0.017	-0.017	36.759	0.300	0.300	0.000	0.000	0.000	0.000
96	A	99	MET	0	-0.026	0.009	32.618	-0.088	-0.088	0.000	0.000	0.000	0.000
97	A	100	ASN	0	0.023	0.012	33.627	0.353	0.353	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.010	0.004	34.498	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.844	0.937	30.774	-9.257	-9.257	0.000	0.000	0.000	0.000
100	A	103	THR	0	-0.001	-0.002	27.451	0.114	0.114	0.000	0.000	0.000	0.000
101	A	104	ILE	0	0.009	-0.003	22.946	-0.190	-0.190	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.013	-0.013	22.652	0.353	0.353	0.000	0.000	0.000	0.000
103	A	106	PHE	0	0.034	0.018	16.589	-0.511	-0.511	0.000	0.000	0.000	0.000
104	A	107	ALA	0	-0.005	-0.013	16.614	0.519	0.519	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.008	0.017	14.084	-0.691	-0.691	0.000	0.000	0.000	0.000
106	A	109	SER	0	-0.004	-0.013	10.949	0.742	0.742	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.022	0.027	10.994	-2.139	-2.139	0.000	0.000	0.000	0.000
108	A	111	PRO	0	0.014	0.013	9.173	3.389	3.389	0.000	0.000	0.000	0.000
109	A	112	LEU	0	0.018	0.015	5.800	-2.275	-2.275	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.075	-0.037	9.813	-3.476	-3.476	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)