FMO DATABASE

FMODB ID: 2LR5R

Calculation Name: 1B35-D-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1B35

Chain ID: D

ChEMBL ID:

UniProt ID: P13418

Base Structure: X-ray

Registration Date: 2025-07-07

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	107
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-207234.244363
FMO2-HF: Nuclear repulsion	186931.552501
FMO2-HF: Total energy	-20302.691863
FMO2-MP2: Total energy	-20363.106661

3D Structure Molmil

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:1:ALA)

Summations of interaction energy for fragment #1(D:1:ALA)

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.
-13.486	-13.566	15.507	-8.419	-7.008	-0.068

Interaction energy analysis for fragmet #1(D:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.214 / 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	D	2	ALA	0	-0.084	0.089	4.744	0.102	0.299	-0.001	-0.092	-0.104	0.000
5	D	3	SER	0	-0.002	-0.062	2.953	-2.870	-1.016	0.030	-1.010	-0.874	0.005
6	D	3	SER	0	-0.040	0.049	3.609	-0.054	0.065	0.002	-0.042	-0.079	0.000
7	D	4	GLU	0	0.054	-0.126	3.186	-0.123	0.460	0.010	-0.269	-0.323	0.000
8	D	4	GLU	-1	-0.805	-0.767	1.868	-9.231	-13.104	15.466	-6.672	-4.920	-0.073
9	D	5	LEU	0	0.068	-0.073	4.086	0.475	0.674	-0.001	-0.104	-0.094	0.000
10	D	5	LEU	0	-0.107	0.085	3.715	-0.080	0.103	0.003	-0.049	-0.138	0.000
11	D	6	LYS	0	0.158	-0.081	6.017	0.179	0.179	0.000	0.000	0.000	0.000
12	D	6	LYS	1	0.709	0.988	8.273	0.117	0.117	0.000	0.000	0.000	0.000
13	D	7	GLN	0	0.069	-0.103	7.816	0.147	0.147	0.000	0.000	0.000	0.000
14	D	7	GLN	0	-0.061	0.099	7.305	-0.139	-0.139	0.000	0.000	0.000	0.000
15	D	8	LEU	0	0.136	-0.059	8.333	0.145	0.145	0.000	0.000	0.000	0.000
16	D	8	LEU	0	-0.129	0.087	8.402	-0.037	-0.037	0.000	0.000	0.000	0.000
17	D	9	GLU	0	0.082	-0.090	9.966	0.054	0.054	0.000	0.000	0.000	0.000
18	D	9	GLU	-1	-0.917	-0.807	11.137	-0.158	-0.158	0.000	0.000	0.000	0.000
19	D	10	THR	0	0.004	-0.099	12.069	0.025	0.025	0.000	0.000	0.000	0.000
20	D	10	THR	0	-0.105	0.018	12.268	0.037	0.037	0.000	0.000	0.000	0.000
21	D	11	ASN	0	0.050	-0.060	13.274	0.045	0.045	0.000	0.000	0.000	0.000
22	D	11	ASN	0	-0.114	0.048	12.452	0.039	0.039	0.000	0.000	0.000	0.000
23	D	12	ASN	0	0.131	-0.044	14.468	0.000	0.000	0.000	0.000	0.000	0.000
24	D	12	ASN	0	-0.166	0.046	16.562	0.027	0.027	0.000	0.000	0.000	0.000
25	D	13	SER	0	0.089	-0.116	13.339	-0.001	-0.001	0.000	0.000	0.000	0.000
26	D	13	SER	0	-0.018	0.087	15.027	-0.004	-0.004	0.000	0.000	0.000	0.000
27	D	14	PRO	0	-0.048	-0.089	10.046	-0.006	-0.006	0.000	0.000	0.000	0.000
28	D	15	SER	0	0.030	0.007	11.177	0.005	0.005	0.000	0.000	0.000	0.000
29	D	15	SER	0	-0.039	0.088	15.323	0.015	0.015	0.000	0.000	0.000	0.000
30	D	16	THR	0	0.069	-0.043	12.421	0.014	0.014	0.000	0.000	0.000	0.000
31	D	16	THR	0	-0.087	0.039	11.191	0.000	0.000	0.000	0.000	0.000	0.000
32	D	17	ALA	0	0.060	-0.099	13.565	0.038	0.038	0.000	0.000	0.000	0.000
33	D	17	ALA	0	-0.079	0.090	16.472	0.005	0.005	0.000	0.000	0.000	0.000
34	D	18	LEU	0	0.075	-0.101	17.212	-0.026	-0.026	0.000	0.000	0.000	0.000
35	D	18	LEU	0	-0.080	0.107	21.861	0.002	0.002	0.000	0.000	0.000	0.000
36	D	19	GLY	0	-0.014	-0.102	20.516	0.000	0.000	0.000	0.000	0.000	0.000
37	D	20	GLN	0	0.066	0.001	22.227	0.011	0.011	0.000	0.000	0.000	0.000
38	D	20	GLN	0	-0.069	0.084	23.432	0.000	0.000	0.000	0.000	0.000	0.000
39	D	21	ILE	0	0.074	-0.090	24.709	-0.011	-0.011	0.000	0.000	0.000	0.000
40	D	21	ILE	0	-0.085	0.101	28.863	0.001	0.001	0.000	0.000	0.000	0.000
41	D	22	SER	0	0.043	-0.086	26.245	0.005	0.005	0.000	0.000	0.000	0.000
42	D	22	SER	0	-0.049	0.044	26.224	-0.004	-0.004	0.000	0.000	0.000	0.000
43	D	23	GLU	0	0.016	-0.134	27.204	0.001	0.001	0.000	0.000	0.000	0.000
44	D	23	GLU	-1	-0.884	-0.787	30.487	-0.062	-0.062	0.000	0.000	0.000	0.000
45	D	24	GLY	0	-0.043	-0.118	28.932	0.005	0.005	0.000	0.000	0.000	0.000
46	D	25	LEU	0	0.114	0.014	25.082	0.010	0.010	0.000	0.000	0.000	0.000
47	D	25	LEU	0	-0.085	0.117	21.822	-0.002	-0.002	0.000	0.000	0.000	0.000
48	D	26	THR	0	-0.015	-0.111	25.409	-0.007	-0.007	0.000	0.000	0.000	0.000
49	D	26	THR	0	-0.028	0.072	27.012	0.002	0.002	0.000	0.000	0.000	0.000
50	D	27	THR	0	-0.049	-0.095	21.872	0.011	0.011	0.000	0.000	0.000	0.000
51	D	27	THR	0	0.001	0.089	20.337	-0.004	-0.004	0.000	0.000	0.000	0.000
52	D	28	LEU	0	0.142	-0.079	23.057	-0.002	-0.002	0.000	0.000	0.000	0.000
53	D	28	LEU	0	-0.084	0.103	27.000	0.000	0.000	0.000	0.000	0.000	0.000
54	D	29	SER	0	0.028	-0.065	25.375	-0.003	-0.003	0.000	0.000	0.000	0.000
55	D	29	SER	0	-0.046	0.052	26.021	-0.001	-0.001	0.000	0.000	0.000	0.000
56	D	30	HIS	0	0.080	-0.071	20.644	0.014	0.014	0.000	0.000	0.000	0.000
57	D	30	HIS	0	-0.052	0.081	16.225	0.006	0.006	0.000	0.000	0.000	0.000
58	D	31	ILE	0	0.031	-0.120	20.497	-0.017	-0.017	0.000	0.000	0.000	0.000
59	D	31	ILE	0	-0.068	0.119	20.319	0.001	0.001	0.000	0.000	0.000	0.000
60	D	32	PRO	0	-0.038	-0.113	15.154	0.018	0.018	0.000	0.000	0.000	0.000
61	D	33	VAL	0	0.103	-0.001	15.065	-0.011	-0.011	0.000	0.000	0.000	0.000
62	D	33	VAL	0	-0.053	0.115	15.130	0.003	0.003	0.000	0.000	0.000	0.000
63	D	34	LEU	0	0.062	-0.115	12.452	-0.006	-0.006	0.000	0.000	0.000	0.000
64	D	34	LEU	0	-0.037	0.124	12.786	0.003	0.003	0.000	0.000	0.000	0.000
65	D	35	GLY	0	0.019	-0.072	11.021	0.066	0.066	0.000	0.000	0.000	0.000
66	D	36	ASN	0	0.068	-0.005	9.892	-0.044	-0.044	0.000	0.000	0.000	0.000
67	D	36	ASN	0	-0.126	0.042	8.998	-0.089	-0.089	0.000	0.000	0.000	0.000
68	D	37	ILE	0	0.088	-0.064	8.297	0.207	0.207	0.000	0.000	0.000	0.000
69	D	37	ILE	0	-0.064	0.095	7.105	-0.021	-0.021	0.000	0.000	0.000	0.000
70	D	38	PHE	0	0.048	-0.111	4.296	0.666	0.694	-0.002	-0.006	-0.021	0.000
71	D	38	PHE	0	-0.072	0.104	3.583	-0.280	-0.048	0.003	-0.070	-0.166	0.000
72	D	39	SER	0	-0.016	-0.104	4.073	0.319	0.489	-0.001	-0.035	-0.134	0.000
73	D	39	SER	0	-0.029	0.071	8.266	-0.081	-0.081	0.000	0.000	0.000	0.000
74	D	40	THR	0	0.000	-0.064	6.036	-0.149	-0.149	0.000	0.000	0.000	0.000
75	D	40	THR	0	-0.039	0.065	7.898	-0.168	-0.168	0.000	0.000	0.000	0.000
76	D	41	PRO	0	0.050	-0.076	4.331	0.961	1.160	0.000	-0.067	-0.131	0.000
77	D	42	ALA	0	0.157	0.015	5.132	-1.707	-1.678	-0.002	-0.003	-0.024	0.000
78	D	42	ALA	0	-0.077	0.097	6.333	0.011	0.011	0.000	0.000	0.000	0.000
79	D	43	TRP	0	0.035	-0.096	7.213	-0.531	-0.531	0.000	0.000	0.000	0.000
80	D	43	TRP	0	-0.038	0.092	6.977	0.002	0.002	0.000	0.000	0.000	0.000
81	D	44	ILE	0	0.052	-0.112	9.377	-0.379	-0.379	0.000	0.000	0.000	0.000
82	D	44	ILE	0	-0.109	0.114	9.467	-0.025	-0.025	0.000	0.000	0.000	0.000
83	D	45	SER	0	0.043	-0.095	11.405	0.058	0.058	0.000	0.000	0.000	0.000
84	D	45	SER	0	-0.085	0.015	12.288	-0.030	-0.030	0.000	0.000	0.000	0.000
85	D	46	ALA	0	0.122	-0.079	13.811	-0.047	-0.047	0.000	0.000	0.000	0.000
86	D	46	ALA	0	-0.057	0.119	18.086	-0.009	-0.009	0.000	0.000	0.000	0.000
87	D	47	LYS	0	0.056	-0.103	16.516	-0.077	-0.077	0.000	0.000	0.000	0.000
88	D	47	LYS	1	0.812	1.030	12.735	-0.869	-0.869	0.000	0.000	0.000	0.000
89	D	48	ALA	0	0.135	-0.064	18.185	0.024	0.024	0.000	0.000	0.000	0.000
90	D	48	ALA	0	-0.046	0.105	22.102	-0.007	-0.007	0.000	0.000	0.000	0.000
91	D	49	ALA	0	0.124	-0.100	18.889	-0.023	-0.023	0.000	0.000	0.000	0.000
92	D	49	ALA	0	-0.089	0.102	18.105	0.001	0.001	0.000	0.000	0.000	0.000
93	D	50	ASP	0	0.024	-0.104	15.113	-0.050	-0.050	0.000	0.000	0.000	0.000
94	D	50	ASP	-1	-0.819	-0.758	14.190	0.769	0.769	0.000	0.000	0.000	0.000
95	D	51	LEU	0	0.101	-0.094	16.190	0.000	0.000	0.000	0.000	0.000	0.000
96	D	51	LEU	0	-0.084	0.111	17.972	-0.007	-0.007	0.000	0.000	0.000	0.000
97	D	52	ALA	0	0.133	-0.069	18.845	-0.026	-0.026	0.000	0.000	0.000	0.000
98	D	52	ALA	0	-0.085	0.092	20.337	-0.004	-0.004	0.000	0.000	0.000	0.000
99	D	53	LYS	0	0.048	-0.092	16.172	-0.046	-0.046	0.000	0.000	0.000	0.000
100	D	53	LYS	1	0.813	0.991	13.823	-0.486	-0.486	0.000	0.000	0.000	0.000
101	D	54	LEU	0	0.073	-0.074	16.276	-0.048	-0.048	0.000	0.000	0.000	0.000
102	D	54	LEU	0	-0.109	0.096	14.869	0.011	0.011	0.000	0.000	0.000	0.000
103	D	55	PHE	0	0.042	-0.090	17.104	-0.023	-0.023	0.000	0.000	0.000	0.000
104	D	55	PHE	0	-0.144	0.061	20.785	-0.002	-0.002	0.000	0.000	0.000	0.000
105	D	56	GLY	0	0.029	-0.100	19.341	-0.026	-0.026	0.000	0.000	0.000	0.000
106	D	57	PHE	0	-0.079	-0.032	20.306	-0.030	-0.030	0.000	0.000	0.000	0.000
107	D	57	PHE	0	-0.014	0.009	22.217	0.000	0.000	0.000	0.000	0.000	0.000

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