FMO DATABASE

FMODB ID: 4L51N

Calculation Name: 2QHO-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QHO

Chain ID: B

ChEMBL ID:

UniProt ID: P0CH28

Base Structure: X-ray

Registration Date: 2025-07-09

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	91
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-217537.967652
FMO2-HF: Nuclear repulsion	199984.302878
FMO2-HF: Total energy	-17553.664774
FMO2-MP2: Total energy	-17606.061582

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:179:SER)

Summations of interaction energy for fragment #1(B:179: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.
2.738	3.361	0.186	0.479	-1.288	0.001

Interaction energy analysis for fragmet #1(B:179:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.083 / q_NPA : 0.050

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].
4	B	180	ILE	0	-0.061	0.139	3.884	-0.217	0.137	0.003	-0.158	-0.199	0.000
5	B	181	PRO	0	0.012	-0.098	3.817	-2.285	-1.457	-0.005	-0.399	-0.425	0.002
6	B	182	ALA	0	0.212	0.052	6.079	0.396	0.396	0.000	0.000	0.000	0.000
7	B	182	ALA	0	-0.088	0.088	7.799	0.066	0.066	0.000	0.000	0.000	0.000
8	B	183	SER	0	0.011	-0.088	7.987	0.219	0.219	0.000	0.000	0.000	0.000
9	B	183	SER	0	-0.030	0.069	11.001	-0.055	-0.055	0.000	0.000	0.000	0.000
10	B	184	VAL	0	-0.015	-0.103	9.356	0.213	0.213	0.000	0.000	0.000	0.000
11	B	184	VAL	0	-0.094	0.087	8.108	0.025	0.025	0.000	0.000	0.000	0.000
12	B	185	ILE	0	0.139	-0.103	9.800	0.230	0.230	0.000	0.000	0.000	0.000
13	B	185	ILE	0	-0.117	0.098	6.682	-0.028	-0.028	0.000	0.000	0.000	0.000
14	B	186	PRO	0	-0.006	-0.096	10.500	0.076	0.076	0.000	0.000	0.000	0.000
15	B	187	GLU	0	0.173	0.005	14.096	-0.060	-0.060	0.000	0.000	0.000	0.000
16	B	187	GLU	-1	-0.851	-0.742	15.931	-0.675	-0.675	0.000	0.000	0.000	0.000
17	B	188	GLU	0	0.088	-0.089	16.030	-0.017	-0.017	0.000	0.000	0.000	0.000
18	B	188	GLU	-1	-0.945	-0.813	17.974	-0.276	-0.276	0.000	0.000	0.000	0.000
19	B	189	LEU	0	0.048	-0.131	13.857	0.059	0.059	0.000	0.000	0.000	0.000
20	B	189	LEU	0	-0.063	0.111	11.918	-0.015	-0.015	0.000	0.000	0.000	0.000
21	B	190	ILE	0	0.110	-0.070	14.217	0.012	0.012	0.000	0.000	0.000	0.000
22	B	190	ILE	0	-0.120	0.068	11.948	-0.029	-0.029	0.000	0.000	0.000	0.000
23	B	191	SER	0	0.084	-0.073	14.847	0.007	0.007	0.000	0.000	0.000	0.000
24	B	191	SER	0	-0.053	0.075	19.175	0.011	0.011	0.000	0.000	0.000	0.000
25	B	192	GLN	0	0.081	-0.092	18.195	0.025	0.025	0.000	0.000	0.000	0.000
26	B	192	GLN	0	-0.123	0.056	17.654	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	193	ALA	0	0.122	-0.071	15.997	0.063	0.063	0.000	0.000	0.000	0.000
28	B	193	ALA	0	-0.077	0.085	15.487	-0.021	-0.021	0.000	0.000	0.000	0.000
29	B	194	GLN	0	0.019	-0.111	17.490	0.023	0.023	0.000	0.000	0.000	0.000
30	B	194	GLN	0	-0.079	0.059	17.355	-0.022	-0.022	0.000	0.000	0.000	0.000
31	B	195	VAL	0	0.037	-0.092	19.365	0.012	0.012	0.000	0.000	0.000	0.000
32	B	195	VAL	0	-0.075	0.102	22.303	0.005	0.005	0.000	0.000	0.000	0.000
33	B	196	VAL	0	0.068	-0.098	21.286	0.029	0.029	0.000	0.000	0.000	0.000
34	B	196	VAL	0	-0.083	0.090	20.656	0.002	0.002	0.000	0.000	0.000	0.000
35	B	197	LEU	0	0.011	-0.080	19.621	0.037	0.037	0.000	0.000	0.000	0.000
36	B	197	LEU	0	-0.125	0.066	17.070	-0.011	-0.011	0.000	0.000	0.000	0.000
37	B	198	GLN	0	0.225	-0.080	21.024	-0.041	-0.041	0.000	0.000	0.000	0.000
38	B	198	GLN	0	-0.084	0.114	25.212	0.009	0.009	0.000	0.000	0.000	0.000
39	B	199	GLY	0	-0.055	-0.128	23.180	0.010	0.010	0.000	0.000	0.000	0.000
40	B	200	LYS	0	-0.012	-0.040	18.519	0.000	0.000	0.000	0.000	0.000	0.000
41	B	200	LYS	1	0.898	1.103	17.459	0.312	0.312	0.000	0.000	0.000	0.000
42	B	201	SER	0	0.129	-0.045	17.583	0.018	0.018	0.000	0.000	0.000	0.000
43	B	201	SER	0	-0.063	0.046	16.235	-0.016	-0.016	0.000	0.000	0.000	0.000
44	B	202	ARG	0	0.157	-0.065	15.179	-0.021	-0.021	0.000	0.000	0.000	0.000
45	B	202	ARG	1	0.775	0.986	14.553	0.733	0.733	0.000	0.000	0.000	0.000
46	B	203	SER	0	0.060	-0.039	12.189	-0.134	-0.134	0.000	0.000	0.000	0.000
47	B	203	SER	0	-0.049	0.046	12.834	0.042	0.042	0.000	0.000	0.000	0.000
48	B	204	VAL	0	0.017	-0.110	11.183	-0.253	-0.253	0.000	0.000	0.000	0.000
49	B	204	VAL	0	-0.081	0.102	13.573	0.011	0.011	0.000	0.000	0.000	0.000
50	B	205	ILE	0	0.160	-0.071	11.599	-0.091	-0.091	0.000	0.000	0.000	0.000
51	B	205	ILE	0	-0.092	0.114	12.622	0.011	0.011	0.000	0.000	0.000	0.000
52	B	206	ILE	0	0.076	-0.083	9.449	0.010	0.010	0.000	0.000	0.000	0.000
53	B	206	ILE	0	-0.122	0.062	7.918	0.011	0.011	0.000	0.000	0.000	0.000
54	B	207	ARG	0	0.136	-0.054	6.915	-0.588	-0.588	0.000	0.000	0.000	0.000
55	B	207	ARG	1	0.819	1.036	7.790	1.272	1.272	0.000	0.000	0.000	0.000
56	B	208	GLU	0	0.038	-0.110	6.912	-0.438	-0.438	0.000	0.000	0.000	0.000
57	B	208	GLU	-1	-0.867	-0.761	10.815	-0.670	-0.670	0.000	0.000	0.000	0.000
58	B	209	LEU	0	0.144	-0.078	8.384	0.166	0.166	0.000	0.000	0.000	0.000
59	B	209	LEU	0	-0.067	0.095	8.612	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	210	GLN	0	0.065	-0.099	3.940	0.964	0.928	-0.001	0.092	-0.054	0.000
61	B	210	GLN	0	-0.166	0.034	2.939	1.312	0.377	0.190	1.023	-0.278	0.000
62	B	211	ARG	0	0.038	-0.099	3.998	0.248	0.660	-0.001	-0.079	-0.332	-0.001
63	B	211	ARG	1	0.771	1.000	6.460	0.959	0.959	0.000	0.000	0.000	0.000
64	B	212	THR	0	-0.041	-0.073	6.218	0.645	0.645	0.000	0.000	0.000	0.000
65	B	212	THR	0	-0.062	0.053	9.525	-0.073	-0.073	0.000	0.000	0.000	0.000
66	B	213	ASN	0	0.115	-0.031	5.432	0.066	0.066	0.000	0.000	0.000	0.000
67	B	213	ASN	0	-0.112	0.060	5.934	0.472	0.472	0.000	0.000	0.000	0.000
68	B	214	LEU	0	0.026	-0.111	6.398	0.104	0.104	0.000	0.000	0.000	0.000
69	B	214	LEU	0	-0.114	0.056	6.368	-0.064	-0.064	0.000	0.000	0.000	0.000
70	B	215	ASP	0	0.174	-0.092	8.850	0.021	0.021	0.000	0.000	0.000	0.000
71	B	215	ASP	-1	-0.922	-0.809	11.344	-0.024	-0.024	0.000	0.000	0.000	0.000
72	B	216	VAL	0	0.106	-0.104	11.670	-0.066	-0.066	0.000	0.000	0.000	0.000
73	B	216	VAL	0	-0.059	0.114	13.759	-0.006	-0.006	0.000	0.000	0.000	0.000
74	B	217	ASN	0	0.092	-0.070	13.768	-0.036	-0.036	0.000	0.000	0.000	0.000
75	B	217	ASN	0	-0.102	0.074	16.740	-0.010	-0.010	0.000	0.000	0.000	0.000
76	B	218	LEU	0	0.102	-0.101	13.655	-0.013	-0.013	0.000	0.000	0.000	0.000
77	B	218	LEU	0	-0.078	0.121	11.657	0.011	0.011	0.000	0.000	0.000	0.000
78	B	219	ALA	0	0.109	-0.097	12.284	0.031	0.031	0.000	0.000	0.000	0.000
79	B	219	ALA	0	-0.087	0.099	11.366	-0.034	-0.034	0.000	0.000	0.000	0.000
80	B	220	VAL	0	0.089	-0.104	13.134	-0.041	-0.041	0.000	0.000	0.000	0.000
81	B	220	VAL	0	-0.086	0.101	15.960	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	221	ASN	0	0.092	-0.071	16.671	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	221	ASN	0	-0.143	0.033	17.475	0.022	0.022	0.000	0.000	0.000	0.000
84	B	222	ASN	0	0.062	-0.085	14.646	0.034	0.034	0.000	0.000	0.000	0.000
85	B	222	ASN	0	-0.123	0.034	12.334	0.059	0.059	0.000	0.000	0.000	0.000
86	B	223	LEU	0	0.058	-0.070	16.003	0.020	0.020	0.000	0.000	0.000	0.000
87	B	223	LEU	0	-0.100	0.059	13.557	-0.017	-0.017	0.000	0.000	0.000	0.000
88	B	224	LEU	0	0.023	-0.134	17.018	-0.009	-0.009	0.000	0.000	0.000	0.000
89	B	224	LEU	0	-0.101	0.095	20.252	0.003	0.003	0.000	0.000	0.000	0.000
90	B	225	SER	0	-0.127	-0.164	19.636	0.002	0.002	0.000	0.000	0.000	0.000
91	B	225	SER	0	0.026	0.053	19.473	0.017	0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:179:SER)